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

• ChemBase编号: 536819
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: N1(C(=O)CSC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23NO2S/c1-25-15-20(23)22-13-5-8-19(14-22)21(24)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
• InChIKey: XIVHOOLAOVGPNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38703
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.661121
• LogD (pH = 7.4): 3.661121
• Log P: 3.661121
• 摩尔折射率: 103.9207 cm^3
• 极化性: 41.48086 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.44
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4