N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 699943
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(nc(nc(c1)CC)C)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2cc(CC)nc(n2)C)C)ccc1OC
• InChI: InChI=1S/C23H34N4O2/c1-6-19-15-23(25-17(2)24-19)27-12-7-8-20(16-27)26(3)13-11-18-9-10-21(28-4)22(14-18)29-5/h9-10,14-15,20H,6-8,11-13,16H2,1-5H3
• InChIKey: TVBMWXXUXHWSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethyl-2-methyl-4-pyrimidinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4231047
• LogD (pH = 7.4): 2.1917298
• Log P: 4.2778234
• 摩尔折射率: 118.8315 cm^3
• 极化性: 45.127407 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.97
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8