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

• ChemBase编号: 625552
• 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)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c23-17(15-11-14-3-1-2-4-16(14)26-12-15)21-8-5-19(6-9-21,18(24)25)22-10-7-20-13-22/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,24,25)
• InChIKey: UDOTVOKEAGLRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4776897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10135777
• LogD (pH = 7.4): -0.6141326
• Log P: 0.12338192
• 摩尔折射率: 93.6302 cm^3
• 极化性: 36.135178 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: 1.48
• LOG S: -3.06
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3