3,5-dichloro-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 553405
• 分子式: C13H18Cl2N2O2S
• 平均质量: 337.26522
• 单一同位素质量: 336.04660419
• SMILES: c1(CN2CC(CS(=O)(=O)C)CCC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCCC(C1)CS(=O)(=O)C)Cl
• InChI: InChI=1S/C13H18Cl2N2O2S/c1-20(18,19)9-10-3-2-4-17(7-10)8-11-12(14)5-16-6-13(11)15/h5-6,10H,2-4,7-9H2,1H3
• InChIKey: XBHXQLLIEBPCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3,5-dichloro-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine
• 别名: 3,5-dichloro-4-({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): 0.8503301
• LogD (pH = 7.4): 1.0909516
• Log P: 1.0950711
• 摩尔折射率: 82.6856 cm^3
• 极化性: 32.982548 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: 1.35
• LOG S: -1.8
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4