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

• ChemBase编号: 659705
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-22(27)19-7-4-11-24-21(19)25-12-10-18(20(26)14-25)17-9-8-15-5-2-3-6-16(15)13-17/h2-9,11,13,18,20,26H,10,12,14H2,1H3,(H,23,27)/t18-,20+/m0/s1
• InChIKey: PVFZSVBUSRCUEX-AZUAARDMSA-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]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N-methylnicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 65.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.943331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6564434
• LogD (pH = 7.4): 2.794012
• Log P: 2.7961073
• 摩尔折射率: 107.1386 cm^3
• 极化性: 41.372875 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3