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

• ChemBase编号: 355448
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-17-7-3-2-6-15(17)22-19(24)13-25-10-8-16(18(26)12-25)23-20(27)14-5-4-9-21-11-14/h2-7,9,11,16,18,26H,8,10,12-13H2,1H3,(H,23,27)/t16-,18-/m1/s1
• InChIKey: LIIFZNHRLDACLD-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7555714
• LogD (pH = 7.4): 0.394355
• Log P: 0.473975
• 摩尔折射率: 102.1712 cm^3
• 极化性: 40.397976 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4