1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 334143
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)C(C)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)20-12-19(29-24-20)13-23-22(27)17-6-9-21(26)25(14-17)11-10-16-4-7-18(28-3)8-5-16/h4-5,7-8,12,15,17H,6,9-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: HIPKJYSZMFHKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.450734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1233933
• LogD (pH = 7.4): 2.1233954
• Log P: 2.123396
• 摩尔折射率: 110.1162 cm^3
• 极化性: 42.148502 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.94
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6