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

• ChemBase编号: 528902
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(1-methylindol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2245251
• LogD (pH = 7.4): 0.52686954
• Log P: 1.1333135
• 摩尔折射率: 104.8977 cm^3
• 极化性: 41.290314 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4