4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 863658
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: S(=O)(=O)(CC1CN(Cc2ccc(C#N)cc2)CCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C15H20N2O2S/c1-20(18,19)12-15-3-2-8-17(11-15)10-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-12H2,1H3
• InChIKey: FQRLXRKJZPNMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35377246
• LogD (pH = 7.4): 0.86430585
• Log P: 0.9607504
• 摩尔折射率: 80.9545 cm^3
• 极化性: 31.857248 Å^3
• 极化表面积: 61.17 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: 0
• Log P: 0.58
• LOG S: -1.08
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 4