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

• ChemBase编号: 554257
• 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(OC(C3)C)cc2)CC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21N3O4/c1-13-10-15-11-14(2-3-16(15)26-13)17(23)21-7-4-19(5-8-21,18(24)25)22-9-6-20-12-22/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3,(H,24,25)
• InChIKey: HTQGFIXTQBVFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.329222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35095736
• LogD (pH = 7.4): -0.36375085
• Log P: 0.37136617
• 摩尔折射率: 94.6183 cm^3
• 极化性: 35.8492 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: 1.23
• LOG S: -2.84
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3