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

• ChemBase编号: 727830
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O2/c1-15-19(26-21(30-15)17-4-6-18(7-5-17)22(23,24)25)14-27-11-8-16(9-12-27)13-28-10-2-3-20(28)29/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: JTACASRNKHTLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73954743
• LogD (pH = 7.4): 2.4616892
• Log P: 2.9814901
• 摩尔折射率: 118.4485 cm^3
• 极化性: 40.903206 Å^3
• 极化表面积: 49.58 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: 2.98
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5