1-(2-methoxyacetyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 586080
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)COC)CCC1)C)SC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C15H24N4O3S/c1-18-12(8-17-15(18)23-3)7-16-14(21)11-5-4-6-19(9-11)13(20)10-22-2/h8,11H,4-7,9-10H2,1-3H3,(H,16,21)
• InChIKey: QSEQMBXGPHPZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14392456
• LogD (pH = 7.4): -0.05052005
• Log P: -0.049158756
• 摩尔折射率: 90.2333 cm^3
• 极化性: 34.662304 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6