2-cyclopentyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 389153
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)C1CCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)C1CCCC1
• InChI: InChI=1S/C15H23N3O2S/c1-21(19,20)13-10-17-15(11-5-2-3-6-11)18-14(13)12-7-4-8-16-9-12/h10-12,16H,2-9H2,1H3
• InChIKey: XZZSHFDLIDSDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-cyclopentyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-cyclopentyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.55576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8895047
• LogD (pH = 7.4): -0.5175273
• Log P: 1.3299243
• 摩尔折射率: 82.8206 cm^3
• 极化性: 32.86525 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.93
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3