1-(2-methoxyacetyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 619324
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)COC)CC(C(=O)NCCSc2ccc(cc2)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3S/c1-14-5-7-16(8-6-14)24-11-9-19-18(22)15-4-3-10-20(12-15)17(21)13-23-2/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,22)
• InChIKey: YOOGBOJDPDXDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.688281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5723678
• LogD (pH = 7.4): 1.5723678
• Log P: 1.5723678
• 摩尔折射率: 97.7518 cm^3
• 极化性: 37.779686 Å^3
• 极化表面积: 58.64 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: 1.79
• LOG S: -3.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7