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

• ChemBase编号: 721070
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C23H25N3O2/c1-25(2)23(28)19-9-10-22(24-14-19)26-12-11-20(21(27)15-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-10,13-14,20-21,27H,11-12,15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: ZUNUIZPQMYHOFA-LEWJYISDSA-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]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.448161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9364686
• LogD (pH = 7.4): 3.0186205
• Log P: 3.0197833
• 摩尔折射率: 112.0353 cm^3
• 极化性: 43.21585 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3