2-ethyl-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 697236
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: S(=O)(=O)(CC1CN(Cc2nc(ncc2)CC)CCC1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H23N3O2S/c1-3-14-15-7-6-13(16-14)10-17-8-4-5-12(9-17)11-20(2,18)19/h6-7,12H,3-5,8-11H2,1-2H3
• InChIKey: BJQKIRZDIRTAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21042155
• LogD (pH = 7.4): 0.5663703
• Log P: 0.5734598
• 摩尔折射率: 80.6263 cm^3
• 极化性: 31.854963 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: 0.14
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5