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

• ChemBase编号: 432436
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n1c(c[nH]c1C)CN1C(CN2CCCC2)CCCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C15H26N4/c1-13-16-10-14(17-13)11-19-9-3-2-6-15(19)12-18-7-4-5-8-18/h10,15H,2-9,11-12H2,1H3,(H,16,17)
• InChIKey: DCQXASHWZFVUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0686479
• LogD (pH = 7.4): -1.1184851
• Log P: 1.3352844
• 摩尔折射率: 78.8463 cm^3
• 极化性: 30.76352 Å^3
• 极化表面积: 35.16 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: 0.66
• LOG S: -0.67
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4