N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 764768
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc([nH]c2)C#N)CC1)O)c1cnccc1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N5O2/c18-7-14-6-12(8-20-14)10-22-5-3-15(16(23)11-22)21-17(24)13-2-1-4-19-9-13/h1-2,4,6,8-9,15-16,20,23H,3,5,10-11H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: KZRPRPQZQLDWLB-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1726766
• LogD (pH = 7.4): -0.5647758
• Log P: -0.25314426
• Molar Refractivity: 89.3949 cm^3
• Polarizability: 33.882347 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.46
• LOG S: -2.75
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4