1-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 524398
• 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)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: NC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)18-6-4-17(5-7-18)14-25-11-3-10-22(28,21(25)27)15-24-12-8-19(9-13-24)20(23)26/h4-7,16,19,28H,3,8-15H2,1-2H3,(H2,23,26)
• InChIKey: OUQPITLTBMXRIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7672983
• LogD (pH = 7.4): -0.32030332
• Log P: 1.5478222
• 摩尔折射率: 110.2391 cm^3
• 极化性: 42.818455 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 1.7
• LOG S: -3.48
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6