4-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-ethylpyrrolidin-2-one

• ChemBase编号: 402598
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N2CCN(Cc3c(ccc(c3)OC)OC)CC2)CN(C(=O)C1)CC
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)C1CN(C(=O)C1)CC)OC
• InChI: InChI=1S/C20H29N3O4/c1-4-22-14-16(12-19(22)24)20(25)23-9-7-21(8-10-23)13-15-11-17(26-2)5-6-18(15)27-3/h5-6,11,16H,4,7-10,12-14H2,1-3H3
• InChIKey: VOPBPRUUISAREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-ethylpyrrolidin-2-one
• 别名: 4-{[4-(2,5-dimethoxybenzyl)-1-piperazinyl]carbonyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4258694
• LogD (pH = 7.4): 0.25463748
• Log P: 0.27618638
• 摩尔折射率: 103.1938 cm^3
• 极化性: 39.96264 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.61
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6