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

• ChemBase编号: 687269
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccs2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C20H25N3O2S/c24-19-9-8-17(20(25)22-11-10-18-21-12-14-26-18)15-23(19)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,12,14,17H,4,7-11,13,15H2,(H,22,25)
• InChIKey: NWRRHACBSYTFPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0347846
• LogD (pH = 7.4): 2.035164
• Log P: 2.035169
• 摩尔折射率: 102.3764 cm^3
• 极化性: 39.649673 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8