1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 630935
• 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(CN2CCCCC2)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C16H28N4/c1-14-16(18-13-17-14)12-20-9-5-15(6-10-20)11-19-7-3-2-4-8-19/h13,15H,2-12H2,1H3,(H,17,18)
• InChIKey: QWDQIQNUMDVVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7488937
• LogD (pH = 7.4): -2.2830133
• Log P: 1.1853168
• 摩尔折射率: 84.4356 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: 1.7
• LOG S: -1.66
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4