4-ethyl-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 568555
• 分子式: C15H25N3OS2
• 平均质量: 327.5085
• 单一同位素质量: 327.14390444
• SMILES: c1(c(nc(s1)C)CC)C(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C15H25N3OS2/c1-4-13-14(21-11(2)16-13)15(19)17-12-5-7-18(8-6-12)9-10-20-3/h12H,4-10H2,1-3H3,(H,17,19)
• InChIKey: CPBBGCQVTZOOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.006704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3639852
• LogD (pH = 7.4): 0.35985756
• Log P: 1.6129404
• 摩尔折射率: 91.2617 cm^3
• 极化性: 34.915947 Å^3
• 极化表面积: 45.23 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: 1.72
• LOG S: -3.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6