3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 437390
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H25FN4O2/c1-14-10-15(2)24-18(23-14)11-22-13-20(27)8-3-9-25(19(20)26)12-16-4-6-17(21)7-5-16/h4-7,10,22,27H,3,8-9,11-13H2,1-2H3
• InChIKey: WSUOLVQVTCPRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24374814
• LogD (pH = 7.4): 1.2392869
• Log P: 1.2918364
• 摩尔折射率: 100.7365 cm^3
• 极化性: 38.693554 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.25
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6