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

• ChemBase编号: 478152
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-15-19(23-20(27-15)17-6-2-3-7-18(17)22)14-24-12-8-16(9-13-24)21(26)25-10-4-5-11-25/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: LPRQSXZJDYDQJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30942288
• LogD (pH = 7.4): 1.993633
• Log P: 2.424357
• 摩尔折射率: 112.7941 cm^3
• 极化性: 39.54658 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4