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

• ChemBase编号: 731172
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C1(C(=O)N(CCSc2ccc(cc2)C)C)CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N2O3S/c1-15-6-8-17(9-7-15)25-12-11-20(2)19(23)16-5-4-10-21(13-16)18(22)14-24-3/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: REJDHJNGLQIKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7960436
• LogD (pH = 7.4): 1.7960439
• Log P: 1.7960439
• 摩尔折射率: 102.6485 cm^3
• 极化性: 39.618763 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7