1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 719656
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-13-14(17-12-16-13)9-19-8-4-5-15(20,11-19)10-18-6-2-3-7-18/h12,20H,2-11H2,1H3,(H,16,17)
• InChIKey: VYZKZZACHREVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.74731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7161174
• LogD (pH = 7.4): -2.677249
• Log P: -0.02878292
• 摩尔折射率: 80.9777 cm^3
• 极化性: 31.37643 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: 0.52
• LOG S: -0.67
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4