6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 476989
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(c2ncc(C(=O)N)cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O2/c22-21(26)17-7-8-20(23-12-17)24-10-9-18(19(25)13-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11-12,18-19,25H,9-10,13H2,(H2,22,26)/t18-,19+/m0/s1
• InChIKey: CSECUMDSGGPBPX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.97421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4852912
• LogD (pH = 7.4): 2.5712092
• Log P: 2.572431
• 摩尔折射率: 102.2419 cm^3
• 极化性: 39.526405 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.28
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3