N-benzyl-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 785274
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H36N4O/c1-3-4-10-23-25-17-22(26-23)19-28-15-13-20(14-16-28)11-12-24(29)27(2)18-21-8-6-5-7-9-21/h5-9,17,20H,3-4,10-16,18-19H2,1-2H3,(H,25,26)
• InChIKey: LSJHKCPZJNUBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.28665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3610822
• LogD (pH = 7.4): 3.014132
• Log P: 3.6615458
• 摩尔折射率: 119.0891 cm^3
• 极化性: 46.297935 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8