[1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine

• ChemBase编号: 574660
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1)N(C)C
• InChI: InChI=1S/C19H34N4/c1-15(22(2)3)17-8-10-23(11-9-17)14-18-13-20-19(21-18)12-16-6-4-5-7-16/h13,15-17H,4-12,14H2,1-3H3,(H,20,21)
• InChIKey: DNVUZUFLTLBODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• IUPAC传统名: [1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• 别名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 13.259717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9139636
• LogD (pH = 7.4): -0.5786283
• Log P: 2.762226
• 摩尔折射率: 97.3382 cm^3
• 极化性: 38.142284 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.35
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6