2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 377282
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: S(=O)(=O)(CC1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O2S/c1-12-5-3-7-14(15-12)10-16-8-4-6-13(9-16)11-19(2,17)18/h3,5,7,13H,4,6,8-11H2,1-2H3
• InChIKey: ZJROHOOSKTYWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: 2-methyl-6-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5683576
• LogD (pH = 7.4): 0.080227755
• Log P: 0.099823825
• 摩尔折射率: 77.1453 cm^3
• 极化性: 30.89534 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: 0.11
• LOG S: 0.55
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4