4-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 472097
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(Cc2cc(OC(F)F)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCCCC1CCN1CCOCC1)F
• InChI: InChI=1S/C19H28F2N2O2/c20-19(21)25-18-6-3-4-16(14-18)15-23-8-2-1-5-17(23)7-9-22-10-12-24-13-11-22/h3-4,6,14,17,19H,1-2,5,7-13,15H2
• InChIKey: GTVPTEYAMSDKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-(2-{1-[3-(difluoromethoxy)benzyl]-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): -0.52624553
• LogD (pH = 7.4): 1.5280186
• Log P: 3.4539666
• 摩尔折射率: 94.844 cm^3
• 极化性: 36.639816 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.95
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7