3-(4-chloro-2-methylbenzoyl)-1-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 499075
• 分子式: C21H22ClNO2S
• 平均质量: 387.92288
• 单一同位素质量: 387.10597763
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H22ClNO2S/c1-14-12-17(22)7-10-19(14)20(24)16-4-3-11-23(13-16)21(25)15-5-8-18(26-2)9-6-15/h5-10,12,16H,3-4,11,13H2,1-2H3
• InChIKey: CZKKRHQGCRIGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[4-(methylthio)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.452343
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0001783
• LogD (pH = 7.4): 5.000179
• Log P: 5.000179
• 摩尔折射率: 109.5797 cm^3
• 极化性: 41.642483 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.72
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3