4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-(2-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 657174
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)CC(=O)N(CC1C)c1c(OC)cccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC(=O)N(CC1C)c1ccccc1OC
• InChI: InChI=1S/C22H25N3O4/c1-14-12-25(18-9-4-5-10-19(18)28-2)20(26)13-24(14)22(27)16-11-15-7-6-8-17(15)23-21(16)29-3/h4-5,9-11,14H,6-8,12-13H2,1-3H3
• InChIKey: MNUJVAOVUGRXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-(2-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-(2-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.233687
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.235157
• LogD (pH = 7.4): 2.235677
• Log P: 2.2356837
• 摩尔折射率: 108.3978 cm^3
• 极化性: 41.242455 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.47
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4