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

• ChemBase编号: 757991
• 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)CNCCn1nccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-17(2)19-7-5-18(6-8-19)15-24-12-3-9-21(27,20(24)26)16-22-11-14-25-13-4-10-23-25/h4-8,10,13,17,22,27H,3,9,11-12,14-16H2,1-2H3
• InChIKey: NTPVOKKPNADHLN-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-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8540865
• LogD (pH = 7.4): 0.69054574
• Log P: 2.1281872
• 摩尔折射率: 117.7327 cm^3
• 极化性: 41.292587 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8