1-ethyl-3-methyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 709707
• 分子式: C16H27N3OS2
• 平均质量: 341.53508
• 单一同位素质量: 341.1595545
• SMILES: C1(C(=O)NCCc2nc(sc2)CSC)(CN(CCC1)CC)C
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1(C)CCCN(C1)CC
• InChI: InChI=1S/C16H27N3OS2/c1-4-19-9-5-7-16(2,12-19)15(20)17-8-6-13-10-22-14(18-13)11-21-3/h10H,4-9,11-12H2,1-3H3,(H,17,20)
• InChIKey: QOMGPTXYIDMNIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2435393
• LogD (pH = 7.4): -0.13794716
• Log P: 2.187133
• 摩尔折射率: 95.1036 cm^3
• 极化性: 37.113564 Å^3
• 极化表面积: 45.23 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: 2.37
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7