1-[3-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 398600
• 分子式: C22H25NO2S
• 平均质量: 367.5044
• 单一同位素质量: 367.16060005
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H25NO2S/c1-16(24)18-8-5-7-17(13-18)14-23-12-6-9-19(15-23)22(25)20-10-3-4-11-21(20)26-2/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3
• InChIKey: FXPHVSNMENFSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({3-[2-(methylthio)benzoyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.819477
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.692941
• LogD (pH = 7.4): 3.9700801
• Log P: 4.0837646
• 摩尔折射率: 109.8074 cm^3
• 极化性: 42.30059 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.77
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5