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

• ChemBase编号: 840237
• 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)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O2/c1-16-20(27-21(31-16)17-5-7-19(8-6-17)23(24,25)26)15-28-13-9-18(10-14-28)22(30)29-11-3-2-4-12-29/h5-8,18H,2-4,9-15H2,1H3
• InChIKey: PBNMLGZGXOTFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.415442
• LogD (pH = 7.4): 3.1229212
• Log P: 3.604072
• 摩尔折射率: 123.1524 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4