3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 331289
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1c(nccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)18-8-6-17(7-9-18)14-25-12-4-10-22(28,21(25)27)15-23-13-19-5-3-11-24-20(19)26/h3,5-9,11,16,23,28H,4,10,12-15H2,1-2H3,(H,24,26)
• InChIKey: CIRCTOFXWDIHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[(2-hydroxypyridin-3-yl)methyl]amino}methyl)-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.432038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29802385
• LogD (pH = 7.4): 1.2325099
• Log P: 2.534226
• 摩尔折射率: 109.4904 cm^3
• 极化性: 42.429287 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7