1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 449396
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: n1c(scc1CC(=O)N1CCC(C(=O)NC(COC)C)CC1)SCC
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)Cc1csc(n1)SCC)C
• InChI: InChI=1S/C17H27N3O3S2/c1-4-24-17-19-14(11-25-17)9-15(21)20-7-5-13(6-8-20)16(22)18-12(2)10-23-3/h11-13H,4-10H2,1-3H3,(H,18,22)
• InChIKey: BWHBOKOHBUJVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.923341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7209702
• LogD (pH = 7.4): 1.7209872
• Log P: 1.7209874
• 摩尔折射率: 101.4107 cm^3
• 极化性: 39.398193 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8