1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 564675
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: OC1(CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1)CN1CCCC1
• InChI: InChI=1S/C20H34N4O/c25-20(15-23-9-3-4-10-23)8-5-11-24(16-20)14-18-13-21-19(22-18)12-17-6-1-2-7-17/h13,17,25H,1-12,14-16H2,(H,21,22)
• InChIKey: CUOIZHLVWXRCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.192984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.495765
• LogD (pH = 7.4): -0.5415698
• Log P: 1.9819175
• 摩尔折射率: 101.6035 cm^3
• 极化性: 39.85622 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.32
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6