4-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine

• ChemBase编号: 370428
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(CCN(Cc2c(OCCN3CCOCC3)cccc2)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C18H26F2N2O2/c19-18(20)5-7-22(8-6-18)15-16-3-1-2-4-17(16)24-14-11-21-9-12-23-13-10-21/h1-4H,5-15H2
• InChIKey: NVEBXBXPVCNLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine
• IUPAC传统名: 4-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine
• 别名: 4-(2-{2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53065675
• LogD (pH = 7.4): 2.1646466
• Log P: 2.6268394
• 摩尔折射率: 89.7601 cm^3
• 极化性: 34.805195 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: 0.84
• LOG S: -1.39
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6