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

• ChemBase编号: 668654
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CN2CCCC2=O)C)ccc1OC
• InChI: InChI=1S/C22H33N3O4/c1-23(13-10-17-8-9-19(28-2)20(14-17)29-3)18-6-4-11-24(15-18)22(27)16-25-12-5-7-21(25)26/h8-9,14,18H,4-7,10-13,15-16H2,1-3H3
• InChIKey: WESKFXJXCWZGBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.463652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2036352
• LogD (pH = 7.4): -0.5668342
• Log P: 0.94446045
• 摩尔折射率: 112.3791 cm^3
• 极化性: 43.566643 Å^3
• 极化表面积: 62.32 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: 2.25
• LOG S: -0.38
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6