2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase编号: 589703
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12OC(C(=O)N3CCC(c4ncc[nH]4)CC3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C22H29N3O3/c1-13-14(2)19-17(15(3)18(13)26)5-8-22(4,28-19)21(27)25-11-6-16(7-12-25)20-23-9-10-24-20/h9-10,16,26H,5-8,11-12H2,1-4H3,(H,23,24)
• InChIKey: ORWZBFBLOLKRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC传统名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol
• 别名: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,5,7,8-tetramethylchroman-6-ol

理论计算性质

JChem

• Acid pKa: 10.648534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8058836
• LogD (pH = 7.4): 3.5286531
• Log P: 3.5741425
• 摩尔折射率: 108.8868 cm^3
• 极化性: 41.481823 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.79
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2