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

• ChemBase编号: 674760
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O3/c1-14-13-23(18-8-3-4-9-19(18)27-2)10-11-24(14)21(26)16-12-15-6-5-7-17(15)22-20(16)25/h3-4,8-9,12,14H,5-7,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: QCBRNHNKUKSHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(2-methoxyphenyl)-2-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7455285
• LogD (pH = 7.4): 1.7457788
• Log P: 1.7458885
• 摩尔折射率: 105.9887 cm^3
• 极化性: 39.522263 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3