1-[3-(furan-2-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 725812
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1ccco1
• InChI: InChI=1S/C17H21N3O4/c1-13-18-8-11-20(13)17(16(22)23)6-9-19(10-7-17)15(21)5-4-14-3-2-12-24-14/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,22,23)
• InChIKey: TWSMLBASUSROBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(furan-2-yl)propanoyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(2-furyl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.100702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94811934
• LogD (pH = 7.4): -1.298469
• Log P: -0.9695975
• 摩尔折射率: 86.0647 cm^3
• 极化性: 33.006573 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.44
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5