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

• ChemBase编号: 411149
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1cc(O)ccc1)C)C1CNCCC1
• Canonical SMILES: Oc1cccc(c1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-22(12-13-5-3-7-15(23)9-13)18-20-11-16(26(2,24)25)17(21-18)14-6-4-8-19-10-14/h3,5,7,9,11,14,19,23H,4,6,8,10,12H2,1-2H3
• InChIKey: JIFSECXDMCUGHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.658754
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6408892
• LogD (pH = 7.4): -0.37363505
• Log P: 0.898881
• 摩尔折射率: 102.5631 cm^3
• 极化性: 39.48697 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: 1.22
• LOG S: -1.4
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5