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

• ChemBase编号: 855785
• 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)CNCCc1c[nH]nc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]nc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)19-6-4-17(5-7-19)14-25-11-3-9-21(27,20(25)26)15-22-10-8-18-12-23-24-13-18/h4-7,12-13,16,22,27H,3,8-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: JUKXXGBVAGAZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82551867
• LogD (pH = 7.4): 0.6408214
• Log P: 2.2159245
• 摩尔折射率: 107.7953 cm^3
• 极化性: 41.294678 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8