1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 785118
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-23-11-12-24(19(14-23)15-7-4-3-5-8-15)21(25)17-13-16-9-6-10-18(16)22-20(17)26-2/h3-5,7-8,13,19H,6,9-12,14H2,1-2H3
• InChIKey: WFUSKZUTQWUEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-2-phenylpiperazine
• 别名: 2-methoxy-3-[(4-methyl-2-phenyl-1-piperazinyl)carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7564437
• LogD (pH = 7.4): 2.9203095
• Log P: 3.0033133
• 摩尔折射率: 102.3399 cm^3
• 极化性: 39.023563 Å^3
• 极化表面积: 45.67 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: 2.96
• LOG S: -4.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3