(3S,4S)-1-[4-(hydroxymethyl)benzoyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 795146
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23NO3/c25-15-16-5-7-18(8-6-16)23(27)24-12-11-21(22(26)14-24)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21-22,25-26H,11-12,14-15H2/t21-,22+/m0/s1
• InChIKey: HAAAKPZWJBRKCV-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7676044
• LogD (pH = 7.4): 2.7676046
• Log P: 2.7676046
• 摩尔折射率: 106.266 cm^3
• 极化性: 41.830975 Å^3
• 极化表面积: 60.77 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: 1.65
• LOG S: -3.24
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3