2-[(2,6-dichlorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 420124
• 分子式: C17H19Cl2N3O2S
• 平均质量: 400.32266
• 单一同位素质量: 399.05750322
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)C1CNCCC1
• Canonical SMILES: Clc1cccc(c1Cc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C17H19Cl2N3O2S/c1-25(23,24)15-10-21-16(8-12-13(18)5-2-6-14(12)19)22-17(15)11-4-3-7-20-9-11/h2,5-6,10-11,20H,3-4,7-9H2,1H3
• InChIKey: LTWZNNORCMFAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(2,6-dichlorobenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.551882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50922817
• LogD (pH = 7.4): 0.866058
• Log P: 2.7087424
• 摩尔折射率: 100.5509 cm^3
• 极化性: 39.606987 Å^3
• 极化表面积: 71.95 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: 2.04
• LOG S: -2.85
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4