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

• ChemBase编号: 674157
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-16-6-5-14(11-17(16)26-2)13-22-10-7-20-19(24)15(22)12-18(23)21-8-3-4-9-21/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: XILVIKSMXUWJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2227279
• LogD (pH = 7.4): 0.28324696
• Log P: 0.2956512
• 摩尔折射率: 98.0475 cm^3
• 极化性: 38.12838 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: 1.26
• LOG S: -0.39
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4