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

• ChemBase编号: 587286
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: c1(c(nc2c(c1)CCC2)CCCCCF)C(=O)N
• Canonical SMILES: FCCCCCc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C14H19FN2O/c15-8-3-1-2-6-13-11(14(16)18)9-10-5-4-7-12(10)17-13/h9H,1-8H2,(H2,16,18)
• InChIKey: GPMXRRLKTGIDTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9240569
• LogD (pH = 7.4): 2.1049514
• Log P: 2.1078403
• 摩尔折射率: 68.6949 cm^3
• 极化性: 25.746235 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 6