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

• ChemBase编号: 774437
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c22-20(26)18-15-16-5-4-8-19(16)23-21(18)25-11-9-24(10-12-25)13-14-27-17-6-2-1-3-7-17/h1-3,6-7,15H,4-5,8-14H2,(H2,22,26)
• InChIKey: GCWIIFXBSNUUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.162746 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.056813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7404631
• LogD (pH = 7.4): 2.3980808
• Log P: 2.6814857
• 摩尔折射率: 106.7813 cm^3

Provided by Chembridge

• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.26