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

• ChemBase编号: 777253
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C22H32N4O2/c1-17(2)20-7-5-18(6-8-20)15-26-11-4-10-22(28,21(26)27)16-25(3)12-9-19-13-23-24-14-19/h5-8,13-14,17,28H,4,9-12,15-16H2,1-3H3,(H,23,24)
• InChIKey: YUGCANHZBLLZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5113609
• LogD (pH = 7.4): 1.1506052
• Log P: 2.5989726
• 摩尔折射率: 113.09 cm^3
• 极化性: 43.136467 Å^3
• 极化表面积: 72.46 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: 2.28
• LOG S: -3.95
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8