1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 758033
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c23-17(16-6-5-14-3-1-2-4-15(14)26-16)21-10-7-19(8-11-21,18(24)25)22-12-9-20-13-22/h1-4,9,12-13,16H,5-8,10-11H2,(H,24,25)
• InChIKey: VZUMQMLUNJXSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4569628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41243106
• LogD (pH = 7.4): -0.3029343
• Log P: 0.4341995
• 摩尔折射率: 93.3742 cm^3
• 极化性: 36.1347 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3