6-oxo-1-(2-phenylethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 391717
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccs2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C19H23N3O2S/c23-18-7-6-16(19(24)21-10-8-17-20-11-13-25-17)14-22(18)12-9-15-4-2-1-3-5-15/h1-5,11,13,16H,6-10,12,14H2,(H,21,24)
• InChIKey: FXAHMLMKPCNNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(2-phenylethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-phenylethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.272156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5902159
• LogD (pH = 7.4): 1.5905954
• Log P: 1.5906003
• 摩尔折射率: 97.7754 cm^3
• 极化性: 37.811546 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7