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

• ChemBase编号: 421915
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O/c22-18-7-2-1-5-16(18)14-25-9-4-10-26(12-11-25)21-17(20(23)27)13-15-6-3-8-19(15)24-21/h1-2,5,7,13H,3-4,6,8-12,14H2,(H2,23,27)
• InChIKey: VFESPRONZHUWNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6065845
• LogD (pH = 7.4): 2.4204903
• Log P: 2.964571
• 摩尔折射率: 105.9235 cm^3
• 极化性: 39.142487 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: 2.81
• LOG S: -4.29
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4