(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 718811
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C17H29N3O/c1-13-11-20(8-7-17(13,2)21)12-15-10-18-16(19-15)9-14-5-3-4-6-14/h10,13-14,21H,3-9,11-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1
• InChIKey: GQKAYWIQVVHPTI-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.244421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22283563
• LogD (pH = 7.4): 1.402437
• Log P: 1.9362041
• 摩尔折射率: 85.4292 cm^3
• 极化性: 33.53216 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.38
• LOG S: -1.5
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4