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

• ChemBase编号: 478233
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(ccs2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCc1sccc1C
• InChI: InChI=1S/C21H26N2O2S/c1-16-11-14-26-19(16)9-12-22-21(25)18-7-8-20(24)23(15-18)13-10-17-5-3-2-4-6-17/h2-6,11,14,18H,7-10,12-13,15H2,1H3,(H,22,25)
• InChIKey: IGALTUSPAQGCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.767833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3365922
• LogD (pH = 7.4): 3.3365922
• Log P: 3.3365922
• 摩尔折射率: 105.3371 cm^3
• 极化性: 40.43268 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7