4-({[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}methyl)-1-methylpiperidin-4-ol

• ChemBase编号: 739978
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC1(CCN(CC1)C)O)C1CNCCC1
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O3S/c1-22-8-5-17(23,6-9-22)12-20-16-19-11-14(26(2,24)25)15(21-16)13-4-3-7-18-10-13/h11,13,18,23H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: CADFCNWXXOXGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}methyl)-1-methylpiperidin-4-ol
• IUPAC传统名: 4-({[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}methyl)-1-methylpiperidin-4-ol
• 别名: 1-methyl-4-({[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.453342
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -7.4134407
• LogD (pH = 7.4): -4.4337792
• Log P: -1.3070635
• 摩尔折射率: 103.3678 cm^3
• 极化性: 39.938778 Å^3
• 极化表面积: 107.45 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: 7
• 质子供体: 3
• Log P: -1.62
• LOG S: 0.4
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5