5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 661625
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)c2ccccc2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2S/c1-28(26,27)18-15-22-20(23-19(18)16-6-5-9-21-14-16)25-12-10-24(11-13-25)17-7-3-2-4-8-17/h2-4,7-8,15-16,21H,5-6,9-14H2,1H3
• InChIKey: ADJDQQATCBSZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• 别名: 5-(methylsulfonyl)-2-(4-phenylpiperazin-1-yl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.604317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3297353
• LogD (pH = 7.4): -0.072553605
• Log P: 1.8059692
• 摩尔折射率: 112.5182 cm^3
• 极化性: 42.96969 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4