1-(2-methoxyacetyl)-N-[2-(3-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 329006
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)COC)CCC(C(=O)NCCc2c(ccs2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H24N2O3S/c1-12-6-10-22-14(12)3-7-17-16(20)13-4-8-18(9-5-13)15(19)11-21-2/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,17,20)
• InChIKey: ACMLJZXLNPKSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[2-(3-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[2-(3-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[2-(3-methyl-2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.736707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1722233
• LogD (pH = 7.4): 1.1722234
• Log P: 1.1722234
• 摩尔折射率: 87.2226 cm^3
• 极化性: 33.417336 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6