1-(pyridin-4-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane

• ChemBase编号: 708622
• 分子式: C19H22F3N3
• 平均质量: 349.3932896
• 单一同位素质量: 349.17658238
• SMILES: C(c1c(CN2CCN(Cc3ccncc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCCN(CC1)Cc1ccncc1)(F)F
• InChI: InChI=1S/C19H22F3N3/c20-19(21,22)18-5-2-1-4-17(18)15-25-11-3-10-24(12-13-25)14-16-6-8-23-9-7-16/h1-2,4-9H,3,10-15H2
• InChIKey: JJAIEMNIHTXZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepane
• 别名: 1-(4-pyridinylmethyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22229165
• LogD (pH = 7.4): 1.9876966
• Log P: 3.206371
• 摩尔折射率: 93.9456 cm^3
• 极化性: 35.168785 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5