1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 785846
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2nccs2)CCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C21H24N4OS/c1-15-13-16(2)25(23-15)14-17-6-8-18(9-7-17)21(26)24-11-4-3-5-19(24)20-22-10-12-27-20/h6-10,12-13,19H,3-5,11,14H2,1-2H3
• InChIKey: MPMGYGFJBBGUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 119.2223 cm^3
• 极化性: 40.696445 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2703247
• LogD (pH = 7.4): 3.2732205
• Log P: 3.2732577