1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 533222
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCO2)n1ccnc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-20-7-10-22(13)19(18(24)25)5-8-21(9-6-19)17(23)15-2-3-16-14(12-15)4-11-26-16/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,24,25)
• InChIKey: AERIZVWNYBMHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.42802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40864554
• LogD (pH = 7.4): -0.75057507
• Log P: -0.39885804
• 摩尔折射率: 94.6402 cm^3
• 极化性: 35.775047 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: 0.82
• LOG S: -2.49
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3