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

• ChemBase编号: 850825
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1
• InChI: InChI=1S/C21H36N4/c1-24-10-6-18(7-11-24)19-8-12-25(13-9-19)16-20-15-22-21(23-20)14-17-4-2-3-5-17/h15,17-19H,2-14,16H2,1H3,(H,22,23)
• InChIKey: KIBOTGCPMOYAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5679858
• LogD (pH = 7.4): 0.5577322
• Log P: 2.970321
• 摩尔折射率: 105.0154 cm^3
• 极化性: 41.096848 Å^3
• 极化表面积: 35.16 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: 2.68
• LOG S: -2.99
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5