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

• ChemBase编号: 764156
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(C(C2CCN(Cc3cc(OC(F)F)ccc3)CC2)C)CCOCC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(CC1)C(N1CCOCC1)C)F
• InChI: InChI=1S/C19H28F2N2O2/c1-15(23-9-11-24-12-10-23)17-5-7-22(8-6-17)14-16-3-2-4-18(13-16)25-19(20)21/h2-4,13,15,17,19H,5-12,14H2,1H3
• InChIKey: JBLLMZTWNKCBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-(1-{1-[3-(difluoromethoxy)benzyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.189396
• LogD (pH = 7.4): 1.2080104
• Log P: 3.369211
• 摩尔折射率: 94.8352 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.83
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6