1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase编号: 737862
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1c(c[nH]c1CCCC)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H32N4O2/c1-4-5-8-21-22-13-18(24-21)15-25-11-6-7-17(14-25)23-16-9-10-19(26-2)20(12-16)27-3/h9-10,12-13,17,23H,4-8,11,14-15H2,1-3H3,(H,22,24)
• InChIKey: QXDIKAFPKJQBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.286635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0658414
• LogD (pH = 7.4): 2.6408043
• Log P: 3.0151033
• 摩尔折射率: 109.7233 cm^3
• 极化性: 42.045868 Å^3
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.04
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 5