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

• ChemBase编号: 789379
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)CC1CCN(CC1)C)C1CNCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O2S/c1-21-8-5-13(6-9-21)10-16-19-12-15(24(2,22)23)17(20-16)14-4-3-7-18-11-14/h12-14,18H,3-11H2,1-2H3
• InChIKey: YMADGCHIKRKHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.557125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.832002
• LogD (pH = 7.4): -1.8174272
• Log P: 0.38994268
• 摩尔折射率: 96.5208 cm^3
• 极化性: 38.06989 Å^3
• 极化表面积: 75.19 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4