1-{[3-(4-methanesulfonylphenyl)phenyl]methyl}piperazine

• ChemBase编号: 620371
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: S(=O)(=O)(c1ccc(c2cc(CN3CCNCC3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C18H22N2O2S/c1-23(21,22)18-7-5-16(6-8-18)17-4-2-3-15(13-17)14-20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3
• InChIKey: HLLXJSHGKUSHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methanesulfonylphenyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{[3-(4-methanesulfonylphenyl)phenyl]methyl}piperazine
• 别名: 1-{[4'-(methylsulfonyl)biphenyl-3-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.69867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.256972
• LogD (pH = 7.4): 0.058034513
• Log P: 1.8662481
• 摩尔折射率: 94.4959 cm^3
• 极化性: 38.815403 Å^3
• 极化表面积: 49.41 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4