[(2-butyl-1H-imidazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 568840
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H38N4O/c1-4-5-6-24-25-17-22(26-24)19-28(18-21-11-14-27(2)15-12-21)16-13-20-7-9-23(29-3)10-8-20/h7-10,17,21H,4-6,11-16,18-19H2,1-3H3,(H,25,26)
• InChIKey: ZBWLYYNUNQQXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.286704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1697233
• LogD (pH = 7.4): 0.89904815
• Log P: 3.9332523
• 摩尔折射率: 121.4028 cm^3
• 极化性: 47.227196 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -2.75
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8