2-[2-(4-fluorophenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 700645
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: c1(c(nc2c(c1)CCC2)CCOc1ccc(F)cc1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)OCCc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C17H17FN2O2/c18-12-4-6-13(7-5-12)22-9-8-16-14(17(19)21)10-11-2-1-3-15(11)20-16/h4-7,10H,1-3,8-9H2,(H2,19,21)
• InChIKey: HWWUUATWNHQFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(4-fluorophenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[2-(4-fluorophenoxy)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.989178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4197426
• LogD (pH = 7.4): 2.5144482
• Log P: 2.5158036
• 摩尔折射率: 80.9063 cm^3
• 极化性: 30.466192 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.89
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5