(3S,4S)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 622796
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(nc[nH]1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H21N3O2/c1-13-19(22-12-21-13)20(25)23-9-8-17(18(24)11-23)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,12,17-18,24H,8-9,11H2,1H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: GEABOUAOXDUOIY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-methyl-3H-imidazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.920164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3368523
• LogD (pH = 7.4): 1.4657507
• Log P: 1.4678556
• 摩尔折射率: 96.8739 cm^3
• 极化性: 37.944798 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.23
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2