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

• ChemBase编号: 512105
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C22H28F3N3O2/c1-4-28(5-2)21(29)17-9-7-11-27(13-17)14-19-15(3)30-20(26-19)16-8-6-10-18(12-16)22(23,24)25/h6,8,10,12,17H,4-5,7,9,11,13-14H2,1-3H3
• InChIKey: PQLUVDWIUZYJNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1348805
• LogD (pH = 7.4): 2.9013236
• Log P: 3.6232295
• 摩尔折射率: 120.3536 cm^3
• 极化性: 41.6146 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: 4.2
• LOG S: -4.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4