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

• ChemBase编号: 416472
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)(CC1)Cn1cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C23H25N3O2/c27-21-14-26(22(28)23(8-9-23)15-25-12-10-24-16-25)11-7-20(21)19-6-5-17-3-1-2-4-18(17)13-19/h1-6,10,12-13,16,20-21,27H,7-9,11,14-15H2/t20-,21+/m0/s1
• InChIKey: XIMSRAWDHODTEE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8009003
• LogD (pH = 7.4): 2.2652068
• Log P: 2.332848
• 摩尔折射率: 108.1027 cm^3
• 极化性: 43.035492 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4