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(3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

ChemBase ID: 360290
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)O)OC)C[C@@H]([C@@](CC1)(O)C)CC(C)C
Canonical SMILES:
COc1cc(ccc1O)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
InChI:
InChI=1S/C18H27NO4/c1-12(2)9-14-11-19(8-7-18(14,3)22)17(21)13-5-6-15(20)16(10-13)23-4/h5-6,10,12,14,20,22H,7-9,11H2,1-4H3/t14-,18+/m0/s1
InChIKey:
CRFWFLORJMEUJP-KBXCAEBGSA-N

Cite this record

CBID:360290 http://www.chembase.cn/molecule-360290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
IUPAC Traditional name
(3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
Synonyms
(3S*,4R*)-1-(4-hydroxy-3-methoxybenzoyl)-3-isobutyl-4-methylpiperidin-4-ol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 16788310 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.946063  H Acceptors
H Donor LogD (pH = 5.5) 2.0639634 
LogD (pH = 7.4) 2.052028  Log P 2.064118 
Molar Refractivity 89.9034 cm3 Polarizability 34.599907 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.42  LOG S -3.61 
Polar Surface Area 70.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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