1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 407789
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H28N4/c1-13-16(18-12-17-13)11-19-9-5-15(6-10-19)14(2)20-7-3-4-8-20/h12,14-15H,3-11H2,1-2H3,(H,17,18)
• InChIKey: IWEGWBOIUQHOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.8110423
• LogD (pH = 7.4): -2.6054711
• Log P: 1.1573232
• 摩尔折射率: 84.2534 cm^3
• 极化性: 32.609577 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: 1.49
• LOG S: -1.48
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4