3-({3-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 521320
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-19-10-17(26(2,24)25)18(20-13)21-15-6-4-8-22(12-15)11-14-5-3-7-16(23)9-14/h3,5,7,9-10,15,23H,4,6,8,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: VWPULIPKUKQXSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0104274
• LogD (pH = 7.4): 1.4627653
• Log P: 1.4773813
• 摩尔折射率: 103.6814 cm^3
• 极化性: 39.487087 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 1.64
• LOG S: -2.24
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5