1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 706236
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CN(C2CCNCC2)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(20-8-11-24-12-9-20)16-23(28)26-13-10-21(22(27)15-26)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,14,20-22,24,27H,8-13,15-16H2,1H3/t21-,22+/m0/s1
• InChIKey: PLGITQCACIIDSF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: (3S*,4S*)-1-{[methyl(piperidin-4-yl)amino]acetyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1371787
• LogD (pH = 7.4): -1.5410136
• Log P: 1.2160366
• 摩尔折射率: 112.365 cm^3
• 极化性: 45.228596 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.82
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4