4-[(2,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 709327
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-15-6-5-14(17(11-15)26-2)13-22-10-7-20-19(24)16(22)12-18(23)21-8-3-4-9-21/h5-6,11,16H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: OVMIVAWAPSOUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.81985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1211285
• LogD (pH = 7.4): 0.2869246
• Log P: 0.2956512
• 摩尔折射率: 98.0475 cm^3
• 极化性: 38.127106 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.61
• LOG S: -0.16
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4