2-ethoxy-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 690870
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(cc2)OCC)CCC1)C
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C15H24N2O3S/c1-3-20-15-7-6-13(9-16-15)10-17-8-4-5-14(11-17)12-21(2,18)19/h6-7,9,14H,3-5,8,10-12H2,1-2H3
• InChIKey: NBSABWVMMWHOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridine
• 别名: 2-ethoxy-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28638586
• LogD (pH = 7.4): 0.63746977
• Log P: 0.68057597
• 摩尔折射率: 84.6013 cm^3
• 极化性: 33.501595 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.14
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6