4-(2-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine

• ChemBase编号: 723702
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(CCN(Cc2cc(OCCN3CCOCC3)ccc2)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C18H26F2N2O2/c19-18(20)4-6-22(7-5-18)15-16-2-1-3-17(14-16)24-13-10-21-8-11-23-12-9-21/h1-3,14H,4-13,15H2
• InChIKey: DFVJFFDPPPZDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine
• IUPAC传统名: 4-(2-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}ethyl)morpholine
• 别名: 4-(2-{3-[(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): -0.8227988
• LogD (pH = 7.4): 2.0154114
• Log P: 2.6268394
• 摩尔折射率: 89.7601 cm^3
• 极化性: 34.804993 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