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

• ChemBase编号: 622701
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: C1(CCN(Cc2cc(OCCCN3CCOCC3)ccc2)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cccc(c1)OCCCN1CCOCC1
• InChI: InChI=1S/C19H28F2N2O2/c20-19(21)5-8-23(9-6-19)16-17-3-1-4-18(15-17)25-12-2-7-22-10-13-24-14-11-22/h1,3-4,15H,2,5-14,16H2
• InChIKey: BENPQQUGBJEXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)morpholine
• IUPAC传统名: 4-(3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)morpholine
• 别名: 4-(3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1453547
• LogD (pH = 7.4): 1.9843649
• Log P: 2.686799
• 摩尔折射率: 94.6255 cm^3
• 极化性: 36.63779 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: 1.27
• LOG S: -1.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7