1-{furo[3,2-c]pyridin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 717697
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc2c1cco2)n1ccnc1C
• InChI: InChI=1S/C17H18N4O3/c1-12-18-7-10-21(12)17(16(22)23)4-8-20(9-5-17)15-13-3-11-24-14(13)2-6-19-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: OCMXNFRYRWNCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{furo[3,2-c]pyridin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{furo[3,2-c]pyridin-4-yl}-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-furo[3,2-c]pyridin-4-yl-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1093044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17313297
• LogD (pH = 7.4): -0.2832846
• Log P: -0.04477226
• 摩尔折射率: 87.4219 cm^3
• 极化性: 33.96893 Å^3
• 极化表面积: 84.39 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: 0.93
• LOG S: -1.98
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3