1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 521110
• 分子式: C19H28F2N2O3
• 平均质量: 370.4340264
• 单一同位素质量: 370.20679921
• SMILES: C1(CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)(F)F
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H28F2N2O3/c20-19(21)4-6-22(7-5-19)13-16-2-1-3-18(12-16)26-15-17(24)14-23-8-10-25-11-9-23/h1-3,12,17,24H,4-11,13-15H2
• InChIKey: MNQQDRDLNDRLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4190803
• LogD (pH = 7.4): 1.3911728
• Log P: 1.9965044
• 摩尔折射率: 95.7226 cm^3
• 极化性: 37.295837 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7