methyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 527847
• 分子式: C18H20F2N2O3
• 平均质量: 350.3598064
• 单一同位素质量: 350.14419895
• SMILES: n1c(oc(c1CN1CCC(C(=O)OC)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H20F2N2O3/c1-11-16(10-22-5-3-12(4-6-22)18(23)24-2)21-17(25-11)13-7-14(19)9-15(20)8-13/h7-9,12H,3-6,10H2,1-2H3
• InChIKey: SNRRXUIPHGASRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0874505
• LogD (pH = 7.4): 2.4992275
• Log P: 2.666746
• 摩尔折射率: 98.623 cm^3
• 极化性: 34.0505 Å^3
• 极化表面积: 55.57 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: 2.33
• LOG S: -4.0
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4