3-hydroxy-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 577116
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1n[nH]c(c1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c(c1)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)18-7-5-17(6-8-18)13-25-10-4-9-21(27,20(25)26)14-22-12-19-11-16(3)23-24-19/h5-8,11,15,22,27H,4,9-10,12-14H2,1-3H3,(H,23,24)
• InChIKey: LQSDLFCCXGWDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2692144
• LogD (pH = 7.4): 1.878488
• Log P: 2.2082965
• 摩尔折射率: 107.6678 cm^3
• 极化性: 41.291363 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7