(3S,4S)-1-(4-methylbenzoyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 433566
• 分子式: C23H23NO2
• 平均质量: 345.43422
• 单一同位素质量: 345.17287898
• SMILES: N1(C(=O)c2ccc(cc2)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)c1ccc(cc1)C
• InChI: InChI=1S/C23H23NO2/c1-16-6-8-18(9-7-16)23(26)24-13-12-21(22(25)15-24)20-11-10-17-4-2-3-5-19(17)14-20/h2-11,14,21-22,25H,12-13,15H2,1H3/t21-,22+/m0/s1
• InChIKey: DKCPAKHOQAFARJ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methylbenzoyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methylbenzoyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(4-methylbenzoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0483756
• LogD (pH = 7.4): 4.0483756
• Log P: 4.0483756
• 摩尔折射率: 104.4913 cm^3
• 极化性: 41.17483 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2