1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 337105
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(Oc3cc(ccc3)C)CC2)cc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H25NO3S/c1-16-4-3-5-19(14-16)24-18-10-12-21(13-11-18)15-17-6-8-20(9-7-17)25(2,22)23/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: BFUSDATUOCCCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 4-(3-methylphenoxy)-1-[4-(methylsulfonyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2222328
• LogD (pH = 7.4): 2.899258
• Log P: 2.9205837
• 摩尔折射率: 101.6297 cm^3
• 极化性: 40.184006 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5