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

• ChemBase编号: 668604
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-6-8-16(9-7-14)24-11-10-23(13-19(24)25)21(26)17-12-15-4-3-5-18(15)22-20(17)27-2/h6-9,12H,3-5,10-11,13H2,1-2H3
• InChIKey: URNFXUIQEVIRAM-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-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294873
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4896731
• LogD (pH = 7.4): 2.4901946
• Log P: 2.4902012
• 摩尔折射率: 102.557 cm^3
• 极化性: 38.632 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3