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

• ChemBase编号: 503500
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H39N5O/c1-2-3-6-22-24-17-20(25-22)18-26-13-9-21(10-14-26)27-15-7-19(8-16-27)23(29)28-11-4-5-12-28/h17,19,21H,2-16,18H2,1H3,(H,24,25)
• InChIKey: OHIXTRZWSKRVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 13.286768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7056553
• LogD (pH = 7.4): -0.62554866
• Log P: 1.7365061
• 摩尔折射率: 118.2925 cm^3
• 极化性: 45.96987 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.15
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5