1-(dimethyl-1,3-thiazole-5-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 390239
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H24N4OS/c1-12-16(23-14(3)19-12)17(22)21-9-5-4-6-15(21)7-10-20-11-8-18-13(20)2/h8,11,15H,4-7,9-10H2,1-3H3
• InChIKey: LIHSLOJWDKVDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.304031
• LogD (pH = 7.4): 1.0720445
• Log P: 1.3169899
• 摩尔折射率: 92.0133 cm^3
• 极化性: 34.82966 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4