2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 346600
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)C(c2ccc(cc2)F)O)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H25FN4O2/c1-24-10-3-11-25(13-12-24)19-16(4-2-9-22-19)14-23-20(27)18(26)15-5-7-17(21)8-6-15/h2,4-9,18,26H,3,10-14H2,1H3,(H,23,27)
• InChIKey: GHNPMNPXOHMLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.344563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3461992
• LogD (pH = 7.4): 0.5059755
• Log P: 1.5716524
• 摩尔折射率: 103.7524 cm^3
• 极化性: 39.02402 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5