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

• ChemBase编号: 509757
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(n2nccc2)C1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CC(C1)n1cccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)19-7-5-18(6-8-19)13-25-11-3-9-22(28,21(25)27)16-24-14-20(15-24)26-12-4-10-23-26/h4-8,10,12,17,20,28H,3,9,11,13-16H2,1-2H3
• InChIKey: YXVGRLBCLYPBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54011375
• LogD (pH = 7.4): 2.1164992
• Log P: 2.3994772
• 摩尔折射率: 120.7286 cm^3
• 极化性: 42.405552 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6