3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 753348
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H23N3O4/c1-28-16-6-2-5-15(12-16)20(26)23-8-10-24(11-9-23)21(27)17-13-14-4-3-7-18(14)22-19(17)25/h2,5-6,12-13H,3-4,7-11H2,1H3,(H,22,25)
• InChIKey: OINABYZQKIADNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51926035
• LogD (pH = 7.4): 0.51915693
• Log P: 0.5192621
• 摩尔折射率: 106.0131 cm^3
• 极化性: 39.39898 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: 0.15
• LOG S: -3.42
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3