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

• ChemBase编号: 839660
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(Cc2cnccc2)CCC(CNC(=O)Cc2ccc(F)cc2)(O)CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1(O)CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3O2/c22-19-6-4-17(5-7-19)13-20(26)24-16-21(27)8-2-11-25(12-9-21)15-18-3-1-10-23-14-18/h1,3-7,10,14,27H,2,8-9,11-13,15-16H2,(H,24,26)
• InChIKey: GVWRCDBZZBSZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4050791
• LogD (pH = 7.4): 0.34950498
• Log P: 1.4550657
• 摩尔折射率: 103.0342 cm^3
• 极化性: 39.717197 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6