1-(pyridin-3-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane

• ChemBase编号: 433924
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(Oc1c(CN2CCN(Cc3cnccc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)26-18-7-2-1-6-17(18)15-25-10-4-9-24(11-12-25)14-16-5-3-8-23-13-16/h1-3,5-8,13H,4,9-12,14-15H2
• InChIKey: IOPRBCGGJUOELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4-diazepane
• 别名: 1-(pyridin-3-ylmethyl)-4-[2-(trifluoromethoxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94881177
• LogD (pH = 7.4): 2.7224357
• Log P: 3.7596343
• 摩尔折射率: 91.0422 cm^3
• 极化性: 35.903168 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.78
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6