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

• ChemBase编号: 668952
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O2/c1-14-6-8-17(9-7-14)23-10-11-24(15(2)13-23)21(26)18-12-16-4-3-5-19(16)22-20(18)25/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: TWCXQLGJSKBQRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4030492
• LogD (pH = 7.4): 2.4166977
• Log P: 2.4169812
• 摩尔折射率: 104.5667 cm^3
• 极化性: 38.76136 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.24
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2