3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 388030
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)16-6-4-14(5-7-16)18(26)15-3-1-9-23(13-15)17(25)8-11-24-10-2-12-27-24/h4-7,15H,1-3,8-13H2
• InChIKey: WEMKWDOXSOVRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354877
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9081473
• LogD (pH = 7.4): 1.9081801
• Log P: 1.9081805
• 摩尔折射率: 94.255 cm^3
• 极化性: 35.575687 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5