3-(4-chloro-2-methylbenzoyl)-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 457056
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C17H17ClN2O2S/c1-11-7-13(18)4-5-14(11)16(21)12-3-2-6-20(9-12)17(22)15-8-19-10-23-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3
• InChIKey: UEFUMHWCAZACNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.45197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1631892
• LogD (pH = 7.4): 3.1631937
• Log P: 3.1631937
• 摩尔折射率: 91.8133 cm^3
• 极化性: 34.611755 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.03
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3