(3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 735547
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-21-19(7-4-11-24-21)22(27)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,23,24)/t18-,20+/m0/s1
• InChIKey: QSGCASIVTKMTLT-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8176808
• LogD (pH = 7.4): 3.0309148
• Log P: 3.0345175
• 摩尔折射率: 107.8005 cm^3
• 极化性: 41.453457 Å^3
• 极化表面积: 65.46 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: 2.93
• LOG S: -4.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3