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

• ChemBase编号: 769442
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(c[nH]c1C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1nc([nH]c1)C)CN1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-13-16-10-14(17-13)11-18-8-4-15(20,5-9-18)12-19-6-2-3-7-19/h10,20H,2-9,11-12H2,1H3,(H,16,17)
• InChIKey: UMWGTODJRDCMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3109336
• LogD (pH = 7.4): -3.1059537
• Log P: -0.33302054
• 摩尔折射率: 80.648 cm^3
• 极化性: 31.374908 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: 0.26
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4