1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 376138
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3c(CC)cccc3)CC2)C1)CCN(C)C
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-18-7-5-6-8-20(18)24-13-15-25(16-14-24)22(28)19-9-10-21(27)26(17-19)12-11-23(2)3/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: KEGYCHMNUVGDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{[4-(2-ethylphenyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0368676
• LogD (pH = 7.4): 0.72314924
• Log P: 1.8225713
• 摩尔折射率: 113.667 cm^3
• 极化性: 43.341454 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.46
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6