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

• ChemBase编号: 625409
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CC(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)C1)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-27-17-6-2-14(3-7-17)19(25)21-8-10-22(11-9-21)20(26)15-12-18(24)23(13-15)16-4-5-16/h2-3,6-7,15-16H,4-5,8-13H2,1H3
• InChIKey: WHQZIJPLLHPYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(4-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): -0.10079037
• LogD (pH = 7.4): -0.10079012
• Log P: -0.10079011
• 摩尔折射率: 99.5223 cm^3
• 极化性: 38.057213 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4