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

• ChemBase编号: 608131
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCCC2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H27F2N3O2/c1-15-20(25-21(29-15)18-6-5-17(23)13-19(18)24)14-26-11-7-16(8-12-26)22(28)27-9-3-2-4-10-27/h5-6,13,16H,2-4,7-12,14H2,1H3
• InChIKey: WWLQCPLCBYNHAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9245787
• LogD (pH = 7.4): 2.5990722
• Log P: 3.0116277
• 摩尔折射率: 117.6115 cm^3
• 极化性: 41.082508 Å^3

Provided by Chembridge

• 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: 2.13
• LOG S: -3.85