4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 484231
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccnc(c1)C)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-12-11-13(4-6-19-12)20-7-2-8-21(10-9-20)14(22)3-5-15(16,17)18/h4,6,11H,2-3,5,7-10H2,1H3
• InChIKey: MNUXMCQGUDQEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.016290458
• LogD (pH = 7.4): 0.2112378
• Log P: 1.4642271
• 摩尔折射率: 78.1191 cm^3
• 极化性: 28.68965 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4