7-(4-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 850139
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-28-11-10-26-8-6-15(7-9-26)20-24-18-12-16(13-23-21(27)19(18)25-20)14-2-4-17(22)5-3-14/h2-5,15-16H,6-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UCVAXSKHRDWXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-fluorophenyl)-2-[1-(2-methoxyethyl)piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• 极化性: 40.123405 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.31615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2190133
• LogD (pH = 7.4): 0.5163816
• Log P: 1.601345
• 摩尔折射率: 106.5515 cm^3

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.67