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

• ChemBase编号: 795461
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-15-6-3-4-9-19(15)23-10-12-24(13-11-23)21(25)17-14-16-7-5-8-18(16)22-20(17)26-2/h3-4,6,9,14H,5,7-8,10-13H2,1-2H3
• InChIKey: DEBBRURZKFPEBE-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-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(2-methylphenyl)piperazine
• 别名: 2-methoxy-3-{[4-(2-methylphenyl)-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): 3.6173744
• LogD (pH = 7.4): 3.6235356
• Log P: 3.6236148
• 摩尔折射率: 103.5968 cm^3
• 极化性: 38.563896 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3