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

• ChemBase编号: 688412
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(CC2CN(C3CCN(C(=O)C)CC3)CCO2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)23-7-5-17(6-8-23)24-9-10-26-18(13-24)12-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,17-18H,5-10,12-13H2,1H3
• InChIKey: VSRDDEYVBZAOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13599314
• LogD (pH = 7.4): 1.7930021
• Log P: 2.1761193
• 摩尔折射率: 93.7964 cm^3
• 极化性: 35.372902 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3