1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 393712
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H20F3N3O/c1-14-13-23-8-7-17(14)24-9-2-10-25(12-11-24)18(26)15-3-5-16(6-4-15)19(20,21)22/h3-8,13H,2,9-12H2,1H3
• InChIKey: RCGOJGLBFVSDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2585695
• LogD (pH = 7.4): 2.318768
• Log P: 3.2430353
• 摩尔折射率: 95.2018 cm^3
• 极化性: 34.283894 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3