N,N-diethyl-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 378597
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C22H28F3N3O2/c1-4-28(5-2)21(29)17-10-12-27(13-11-17)14-19-15(3)30-20(26-19)16-6-8-18(9-7-16)22(23,24)25/h6-9,17H,4-5,10-14H2,1-3H3
• InChIKey: UMZAJMAOOXEYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-4-carboxamide
• 别名: N,N-diethyl-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.01

JChem

• 摩尔折射率: 120.5076 cm^3
• 极化性: 41.61367 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.278692
• LogD (pH = 7.4): 2.986171
• Log P: 3.4673219