N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 367309
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(n(c(nc1)C)C)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cnc(n1C)C
• InChI: InChI=1S/C20H30N4/c1-17-21-14-20(23(17)3)15-22(2)19-10-7-12-24(16-19)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15-16H2,1-3H3
• InChIKey: FIVBHAOGIGZNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-methyl-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6391495
• LogD (pH = 7.4): 0.5020549
• Log P: 2.560258
• 摩尔折射率: 101.3683 cm^3
• 极化性: 39.114998 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.27
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6