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

• ChemBase编号: 675373
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-16-7-3-2-6-14(16)13-21-11-8-19-18(23)15(21)12-17(22)20-9-4-5-10-20/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,23)
• InChIKey: VYGFVGAIDXGNQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19091211
• LogD (pH = 7.4): 0.43505594
• Log P: 0.45332244
• 摩尔折射率: 91.5843 cm^3
• 极化性: 35.594707 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -0.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4