4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 643311
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C21H29N3O4/c1-15(2)13-24-14-17(12-19(24)25)21(27)23-9-7-22(8-10-23)20(26)16-5-4-6-18(11-16)28-3/h4-6,11,15,17H,7-10,12-14H2,1-3H3
• InChIKey: MWLMSCKZJPLDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6779483
• LogD (pH = 7.4): 0.67794853
• Log P: 0.67794853
• 摩尔折射率: 106.0553 cm^3
• 极化性: 40.61004 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.93
• LOG S: -2.82
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5