2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 675242
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H27FN4O/c1-24(2)20(18-6-3-4-7-19(18)22)21(27)26-13-5-12-25(14-15-26)16-17-8-10-23-11-9-17/h3-4,6-11,20H,5,12-16H2,1-2H3
• InChIKey: PVKCNBDZIRQHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.737686
• LogD (pH = 7.4): 1.4720987
• Log P: 1.8015736
• 摩尔折射率: 105.6338 cm^3
• 极化性: 40.613075 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.09
• LOG S: -2.39
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5