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ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate
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ChemBase ID:
320489
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Molecular Formular:
C14H24N2O4
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Molecular Mass:
284.35136
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Monoisotopic Mass:
284.17360726
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SMILES and InChIs
SMILES:
N1(C(=O)C/C=C/C)C[C@H]([C@H](CNC(=O)OCC)CC1)O
Canonical SMILES:
CCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C/C=C/C
InChI:
InChI=1S/C14H24N2O4/c1-3-5-6-13(18)16-8-7-11(12(17)10-16)9-15-14(19)20-4-2/h3,5,11-12,17H,4,6-10H2,1-2H3,(H,15,19)/b5-3+/t11-,12+/m0/s1
InChIKey:
YTMLJESTZDQEPM-UHOOHFNOSA-N
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Cite this record
CBID:320489 http://www.chembase.cn/molecule-320489.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate
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IUPAC Traditional name
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ethyl N-{[(3S,4S)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl]methyl}carbamate
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Synonyms
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ethyl ({(3S*,4S*)-3-hydroxy-1-[(3E)-pent-3-enoyl]piperidin-4-yl}methyl)carbamate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.4587755
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.078192525
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LogD (pH = 7.4)
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0.078192644
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Log P
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0.07819268
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Molar Refractivity
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76.4833 cm3
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Polarizability
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29.323637 Å3
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.77
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LOG S
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-1.93
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent