3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 681150
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H24FN3O2/c22-17-7-5-15(6-8-17)14-24-9-2-10-25(12-11-24)21(27)18-13-16-3-1-4-19(16)23-20(18)26/h5-8,13H,1-4,9-12,14H2,(H,23,26)
• InChIKey: YDIJMKRVVSLFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35706288
• LogD (pH = 7.4): 1.2295274
• Log P: 1.5229994
• 摩尔折射率: 104.3026 cm^3
• 极化性: 38.88854 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.39
• LOG S: -3.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3