1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 786672
• 分子式: C16H20ClNO2S
• 平均质量: 325.8535
• 单一同位素质量: 325.09032757
• SMILES: N1(C(=O)CSC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C16H20ClNO2S/c1-11-8-13(17)5-6-14(11)16(20)12-4-3-7-18(9-12)15(19)10-21-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: ZQEZUEONMBQTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (4-chloro-2-methylphenyl){1-[(methylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456419
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1313617
• LogD (pH = 7.4): 3.1313617
• Log P: 3.1313617
• 摩尔折射率: 88.6305 cm^3
• 极化性: 34.140404 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.64
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3