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

• ChemBase编号: 604315
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O3/c1-15-19(26-20(31-15)16-2-4-18(5-3-16)22(23,24)25)14-27-8-6-17(7-9-27)21(29)28-10-12-30-13-11-28/h2-5,17H,6-14H2,1H3
• InChIKey: ZYRLZQMITJQSIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34657565
• LogD (pH = 7.4): 2.0540547
• Log P: 2.5352056
• 摩尔折射率: 120.0849 cm^3
• 极化性: 41.647274 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4