1-(piperidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethan-1-one

• ChemBase编号: 761675
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C(C1CN(Cc2ccc(OCC(=O)N3CCCCC3)cc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)17-13-23(10-11-26-17)12-15-4-6-16(7-5-15)27-14-18(25)24-8-2-1-3-9-24/h4-7,17H,1-3,8-14H2
• InChIKey: SOMOGVFXJBUXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)ethanone
• 别名: 4-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.114751
• LogD (pH = 7.4): 2.513671
• Log P: 2.522093
• 摩尔折射率: 95.1009 cm^3
• 极化性: 36.194454 Å^3
• 极化表面积: 42.01 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: 2.14
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6