(3S,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 531667
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H23N3O/c1-14-19(22-13-21-14)11-23-9-8-18(20(24)12-23)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,13,18,20,24H,8-9,11-12H2,1H3,(H,21,22)/t18-,20+/m0/s1
• InChIKey: ZUWCXIUERSNECN-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.54824096
• LogD (pH = 7.4): 1.3148988
• Log P: 2.11126
• 摩尔折射率: 96.5448 cm^3
• 极化性: 38.4402 Å^3
• 极化表面积: 52.15 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: 2.69
• LOG S: -2.84
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3