2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 359573
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H22FN5O/c22-14-4-5-17-18(11-14)25-20(24-17)12-6-8-27(9-7-12)21-15(19(23)28)10-13-2-1-3-16(13)26-21/h4-5,10-12H,1-3,6-9H2,(H2,23,28)(H,24,25)
• InChIKey: INKINMNGFNLJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4481945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8130686
• LogD (pH = 7.4): 2.9776628
• Log P: 3.0120437
• 摩尔折射率: 105.5428 cm^3
• 极化性: 40.011456 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 2.95
• LOG S: -4.49
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3