1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 750785
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-3-20-13-14(12-17(20)23)18(24)21-8-10-22(11-9-21)19(25)15-6-4-5-7-16(15)26-2/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: IMVDRVXVHOWGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 70.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20954686
• LogD (pH = 7.4): -0.2095467
• Log P: -0.2095467
• 摩尔折射率: 97.0597 cm^3
• 极化性: 36.94385 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4