3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 622526
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: N1(C(=O)CCC2CN(Cc3c(OC(F)F)cccc3)CCC2)CCOCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)CCC(=O)N1CCOCC1)F
• InChI: InChI=1S/C20H28F2N2O3/c21-20(22)27-18-6-2-1-5-17(18)15-23-9-3-4-16(14-23)7-8-19(25)24-10-12-26-13-11-24/h1-2,5-6,16,20H,3-4,7-15H2
• InChIKey: GIPSBSRYXKTEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50234425
• LogD (pH = 7.4): 2.2553222
• Log P: 2.8898733
• 摩尔折射率: 99.2439 cm^3
• 极化性: 38.21505 Å^3
• 极化表面积: 42.01 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: 2.55
• LOG S: -2.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7