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

• ChemBase编号: 698933
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)20-7-5-19(6-8-20)15-25-11-4-9-22(28,21(25)27)16-23-10-12-26-14-18(3)13-24-26/h5-8,13-14,17,23,28H,4,9-12,15-16H2,1-3H3
• InChIKey: AOVSCNHLVHMFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35259825
• LogD (pH = 7.4): 1.1783406
• Log P: 2.6416087
• 摩尔折射率: 122.7739 cm^3
• 极化性: 43.056587 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: 2.33
• LOG S: -3.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8