4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 767331
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c1-29-16-8-6-15(7-9-16)21(27)24-10-12-25(13-11-24)22(28)18-14-20(26)23-19-5-3-2-4-17(18)19/h2-9,18H,10-14H2,1H3,(H,23,26)
• InChIKey: OMHNHXBXYSOGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1502899
• LogD (pH = 7.4): 1.1502898
• Log P: 1.15029
• 摩尔折射率: 109.4964 cm^3
• 极化性: 40.970924 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3