N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 339305
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(onc2C)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-16-20(17(2)28-24-16)9-6-13-23-22(27)19-10-11-21(26)25(15-19)14-12-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-15H2,1-2H3,(H,23,27)
• InChIKey: MWZMUFWKWKCLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0502806
• LogD (pH = 7.4): 2.0503345
• Log P: 2.0503352
• 摩尔折射率: 109.0798 cm^3
• 极化性: 41.38083 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: 1.55
• LOG S: -4.35
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8