1-[(1-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 852427
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(n(cnc1)C)CN1C(CN2CCCC2)CCCC1
• Canonical SMILES: Cn1cncc1CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C15H26N4/c1-17-13-16-10-15(17)12-19-9-3-2-6-14(19)11-18-7-4-5-8-18/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: CWWJRBCEGICUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6264606
• LogD (pH = 7.4): -1.1447943
• Log P: 1.2744249
• 摩尔折射率: 79.702 cm^3
• 极化性: 30.759901 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 0.82
• LOG S: -0.81
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4