1-ethyl-4-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]piperazin-2-one

• ChemBase编号: 628609
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(=O)N(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1=O)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-4-24-13-12-23(15-20(24)26)16-22(28)10-5-11-25(21(22)27)14-18-6-8-19(9-7-18)17(2)3/h6-9,17,28H,4-5,10-16H2,1-3H3
• InChIKey: YPCYGSQUGLYTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2854397
• LogD (pH = 7.4): 1.491909
• Log P: 1.5853301
• 摩尔折射率: 110.5148 cm^3
• 极化性: 42.818455 Å^3
• 极化表面积: 64.09 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: 2.46
• LOG S: -4.13
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6