N-methyl-2-(methylsulfanyl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 646800
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(nc(sc1)SC)C(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H25N3OS2/c1-21(18(23)17-14-25-19(20-17)24-2)16-9-6-11-22(13-16)12-10-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
• InChIKey: ZDAYUHIHETYGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4378691
• LogD (pH = 7.4): 3.2110846
• Log P: 4.125692
• 摩尔折射率: 106.5963 cm^3
• 极化性: 40.913345 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.66
• LOG S: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5