1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 406337
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C17H22N2O2S2/c1-12-15(23-17(18-12)21-2)16(20)19-10-4-3-6-13(19)8-9-14-7-5-11-22-14/h5,7,11,13H,3-4,6,8-10H2,1-2H3
• InChIKey: OEZUSMYHZZDUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.001137
• LogD (pH = 7.4): 4.001137
• Log P: 4.001137
• 摩尔折射率: 93.275 cm^3
• 极化性: 35.69787 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5