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

• ChemBase编号: 727039
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: S(=O)(=O)(CC1CN(Cc2c3c(ncc2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H22N2O2S/c1-22(20,21)13-14-5-4-10-19(11-14)12-15-8-9-18-17-7-3-2-6-16(15)17/h2-3,6-9,14H,4-5,10-13H2,1H3
• InChIKey: WCJFFOYGNHAVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76088375
• LogD (pH = 7.4): 0.89020085
• Log P: 1.2623088
• 摩尔折射率: 89.1542 cm^3
• 极化性: 36.65463 Å^3
• 极化表面积: 50.27 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: 1.01
• LOG S: -1.38
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4