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

• ChemBase编号: 770315
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28FN3O3/c1-15-19(24-21(29-15)17-5-6-18(23)20(13-17)28-2)14-25-11-7-16(8-12-25)22(27)26-9-3-4-10-26/h5-6,13,16H,3-4,7-12,14H2,1-2H3
• InChIKey: DBPRQXBOGSSJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10350419
• LogD (pH = 7.4): 1.8033427
• Log P: 2.2666857
• 摩尔折射率: 119.2573 cm^3
• 极化性: 42.072723 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: 1.31
• LOG S: -3.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4