1-(2-methylpyridin-4-yl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 602848
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c1-14-12-17(6-7-23-14)24-8-3-9-25(11-10-24)18(26)15-4-2-5-16(13-15)19(20,21)22/h2,4-7,12-13H,3,8-11H2,1H3
• InChIKey: SKPHPRZPLJAKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(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): 1.4130473
• LogD (pH = 7.4): 1.607995
• Log P: 2.860984
• 摩尔折射率: 94.7521 cm^3
• 极化性: 34.284096 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: 2.62
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3