1-(3-methylpyridin-4-yl)-4-(2,4,5-trifluorobenzoyl)-1,4-diazepane

• ChemBase编号: 650372
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCCN(CC1)c1ccncc1C)F
• InChI: InChI=1S/C18H18F3N3O/c1-12-11-22-4-3-17(12)23-5-2-6-24(8-7-23)18(25)13-9-15(20)16(21)10-14(13)19/h3-4,9-11H,2,5-8H2,1H3
• InChIKey: BCHMGSPIEGDNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(2,4,5-trifluorobenzoyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(2,4,5-trifluorobenzoyl)-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-(2,4,5-trifluorobenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8088268
• LogD (pH = 7.4): 1.8690253
• Log P: 2.7932925
• 摩尔折射率: 89.8773 cm^3
• 极化性: 32.375813 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2