2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 401915
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCCN(CC1)c1ccnc(c1)C)N(C)C
• InChI: InChI=1S/C21H27FN4O/c1-16-14-19(8-9-23-16)25-10-5-11-26(13-12-25)21(27)20(24(2)3)17-6-4-7-18(22)15-17/h4,6-9,14-15,20H,5,10-13H2,1-3H3
• InChIKey: RLTHHTXZUMZUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81313086
• LogD (pH = 7.4): 0.71381474
• Log P: 2.099591
• 摩尔折射率: 106.1112 cm^3
• 极化性: 40.15222 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4