2-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1,4-oxazepane

• ChemBase编号: 640199
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-8-3-2-7-16(17)18(25)24-11-6-12-26-15(14-24)13-23-9-4-1-5-10-23/h2-3,7-8,15H,1,4-6,9-14H2
• InChIKey: UOZPDMYCSLWNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1,4-oxazepane
• 别名: 2-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04494659
• LogD (pH = 7.4): 1.7963971
• Log P: 2.9193237
• 摩尔折射率: 94.6747 cm^3
• 极化性: 35.242847 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4