2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 467140
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H26N4O/c1-15-4-2-5-16(12-15)14-24-8-10-25(11-9-24)21-18(20(22)26)13-17-6-3-7-19(17)23-21/h2,4-5,12-13H,3,6-11,14H2,1H3,(H2,22,26)
• InChIKey: PBNSVZLRQHPUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(3-methylbenzyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9846344
• LogD (pH = 7.4): 2.7757742
• Log P: 3.2753305
• 摩尔折射率: 105.8829 cm^3
• 极化性: 39.406483 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4