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(3R,4R)-4-cyclopropyl-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methylpiperidin-4-ol

ChemBase ID: 360248
Molecular Formular: C17H24N2O2
Molecular Mass: 288.38466
Monoisotopic Mass: 288.18377802
SMILES and InChIs

SMILES:
c1(n(C2CC2)ccc1)C(=O)N1C[C@H]([C@](C2CC2)(CC1)O)C
Canonical SMILES:
O=C(c1cccn1C1CC1)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
InChI:
InChI=1S/C17H24N2O2/c1-12-11-18(10-8-17(12,21)13-4-5-13)16(20)15-3-2-9-19(15)14-6-7-14/h2-3,9,12-14,21H,4-8,10-11H2,1H3/t12-,17+/m1/s1
InChIKey:
KNLYNLFWZUWSPK-PXAZEXFGSA-N

Cite this record

CBID:360248 http://www.chembase.cn/molecule-360248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R)-4-cyclopropyl-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methylpiperidin-4-ol
IUPAC Traditional name
(3R,4R)-4-cyclopropyl-1-(1-cyclopropylpyrrole-2-carbonyl)-3-methylpiperidin-4-ol
Synonyms
(3R*,4R*)-4-cyclopropyl-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-4-piperidinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16782402 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 14.279413  H Acceptors
H Donor LogD (pH = 5.5) 1.462093 
LogD (pH = 7.4) 1.4620931  Log P 1.4620932 
Molar Refractivity 81.6463 cm3 Polarizability 31.328028 Å3
Polar Surface Area 45.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.27  LOG S -2.84 
Polar Surface Area 45.47 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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