N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 528902
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-24-17(11-15-5-2-3-7-19(15)24)13-25-10-8-18(20(26)14-25)23-21(27)16-6-4-9-22-12-16/h2-7,9,11-12,18,20,26H,8,10,13-14H2,1H3,(H,23,27)/t18-,20-/m1/s1
• InChIKey: MTAIADDNOOHPBC-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(1-methylindol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2245251
• LogD (pH = 7.4): 0.52686954
• Log P: 1.1333135
• Molar Refractivity: 104.8977 cm^3
• Polarizability: 41.290314 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4