1-[(3,4-dichlorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 95237
• 分子式: C20H20Cl2F3N3O
• 平均质量: 446.2935096
• 单一同位素质量: 445.0935523
• SMILES: n1c(ccc(c1C)C(=O)N1CCN(Cc2ccc(c(c2)Cl)Cl)CCC1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(nc1C)C(F)(F)F)N1CCCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H20Cl2F3N3O/c1-13-15(4-6-18(26-13)20(23,24)25)19(29)28-8-2-7-27(9-10-28)12-14-3-5-16(21)17(22)11-14/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: REFVEZHTYHWQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dichlorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(3,4-dichlorophenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: [4-(3,4-dichlorobenzyl)-1,4-diazepan-1-yl][2-methyl-6-(trifluoromethyl)pyridin-3-yl]methanone

登记号

• MDL号: MFCD01569578
• PubChem SID: 162081887
• PubChem CID: 2779439

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4906383
• LogD (pH = 7.4): 4.2603073
• Log P: 4.2882767
• 摩尔折射率: 108.1038 cm^3
• 极化性: 40.399258 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