1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 705692
• 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)c2c3OCCc3ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccc2c1OCC2)n1ccnc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-20-8-11-22(13)19(18(24)25)6-9-21(10-7-19)17(23)15-4-2-3-14-5-12-26-16(14)15/h2-4,8,11H,5-7,9-10,12H2,1H3,(H,24,25)
• InChIKey: GZDDPRSWOVFAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3118057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4095547
• LogD (pH = 7.4): -0.7509097
• Log P: -0.40094718
• 摩尔折射率: 94.6402 cm^3
• 极化性: 35.77763 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: 0.57
• LOG S: -2.28
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3