2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoacetamide

• ChemBase编号: 704742
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)C(=O)N)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C(=O)N)C)ccc1OC
• InChI: InChI=1S/C18H27N3O4/c1-20(14-5-4-9-21(12-14)18(23)17(19)22)10-8-13-6-7-15(24-2)16(11-13)25-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H2,19,22)
• InChIKey: XFZBPTGXKSDYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoacetamide
• IUPAC传统名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoacetamide
• 别名: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 14.119431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2046292
• LogD (pH = 7.4): -0.47419065
• Log P: 0.7517162
• 摩尔折射率: 95.4007 cm^3
• 极化性: 36.940247 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.16
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7