4-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 670262
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCCC1CCN1CCOCC1)F
• InChI: InChI=1S/C19H26F2N2O3/c20-19(21)26-17-7-2-1-6-16(17)18(24)23-9-4-3-5-15(23)8-10-22-11-13-25-14-12-22/h1-2,6-7,15,19H,3-5,8-14H2
• InChIKey: WOJHAHOIVVHRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[2-(difluoromethoxy)benzoyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[2-(difluoromethoxy)benzoyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2421169
• LogD (pH = 7.4): 2.6466208
• Log P: 2.8105621
• 摩尔折射率: 95.1731 cm^3
• 极化性: 36.18501 Å^3
• 极化表面积: 42.01 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: 1.6
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6