[(4-methanesulfonylphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 506476
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: S(=O)(=O)(c1ccc(CN(CC2CCN(CC2)C)CCc2ccccc2)cc1)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccc(cc1)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O2S/c1-24-15-12-22(13-16-24)19-25(17-14-20-6-4-3-5-7-20)18-21-8-10-23(11-9-21)28(2,26)27/h3-11,22H,12-19H2,1-2H3
• InChIKey: MRKSOMPPZYHOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-N-[4-(methylsulfonyl)benzyl]-2-phenylethanamine

理论计算性质

JChem

• 极化性: 46.57799 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9007552
• LogD (pH = 7.4): 0.3301565
• Log P: 3.2554922
• 摩尔折射率: 118.241 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.87