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

• ChemBase编号: 851199
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H23FN4O/c21-16-5-1-3-14(11-16)13-24-7-9-25(10-8-24)20-17(19(22)26)12-15-4-2-6-18(15)23-20/h1,3,5,11-12H,2,4,6-10,13H2,(H2,22,26)
• InChIKey: MOQCYZCOPYPLHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3643067
• LogD (pH = 7.4): 2.772306
• Log P: 2.904611
• 摩尔折射率: 101.0581 cm^3
• 极化性: 37.304962 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: 2.53
• LOG S: -3.94
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4