1-[2-(3-fluorophenyl)ethyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 401584
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)CC(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H28FN3O3/c1-15(2)10-19-12-20(29-25-19)13-24-22(28)17-6-7-21(27)26(14-17)9-8-16-4-3-5-18(23)11-16/h3-5,11-12,15,17H,6-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: AKMUAFWJLPXZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[(3-isobutyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.967208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6123676
• LogD (pH = 7.4): 2.6123695
• Log P: 2.6123705
• 摩尔折射率: 108.4445 cm^3
• 极化性: 41.15271 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.73
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7