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

• ChemBase编号: 773650
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H21N3O2/c22-20(26)18-6-3-10-23-21(18)24-11-9-17(19(25)13-24)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,25H,9,11,13H2,(H2,22,26)/t17-,19+/m0/s1
• InChIKey: NZBZXRGYIGVUCP-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.664687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4298916
• LogD (pH = 7.4): 2.570285
• Log P: 2.572431
• 摩尔折射率: 102.2419 cm^3
• 极化性: 39.528236 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