1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 679210
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(25-10-4-1-5-11-25)18-8-12-24(13-9-18)16-19-15-22-20(23-19)14-17-6-2-3-7-17/h15,17-18H,1-14,16H2,(H,22,23)
• InChIKey: AXTZSZMHCOZWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.259268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55228955
• LogD (pH = 7.4): 2.0793462
• Log P: 2.4221306
• 摩尔折射率: 104.7898 cm^3
• 极化性: 40.758335 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5