1-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 524514
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O2/c1-16-20(27-22(31-16)17-7-9-18(10-8-17)23(24,25)26)15-29-12-3-2-5-19(29)11-14-28-13-4-6-21(28)30/h7-10,19H,2-6,11-15H2,1H3
• InChIKey: LPHUPCZQCFWKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97256744
• LogD (pH = 7.4): 2.741071
• Log P: 3.4828207
• 摩尔折射率: 122.8761 cm^3
• 极化性: 42.729958 Å^3
• 极化表面积: 49.58 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: 3.99
• LOG S: -3.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6