5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 747802
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)OCc1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-19-10-16(25(2,22)23)17(20-13)21-8-4-6-15(11-21)24-12-14-5-3-7-18-9-14/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3
• InChIKey: OWZMTTPTDTUHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 2-methyl-5-(methylsulfonyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544697
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.98808485
• LogD (pH = 7.4): 1.0480888
• Log P: 1.0489229
• 摩尔折射率: 96.8028 cm^3
• 极化性: 37.16728 Å^3
• 极化表面积: 85.28 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.32
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5