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

• ChemBase编号: 773175
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nccc2c1cco2)C(=O)O
• InChI: InChI=1S/C17H18N4O3/c1-12-10-19-21(11-12)17(16(22)23)4-7-20(8-5-17)15-13-3-9-24-14(13)2-6-18-15/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,22,23)
• InChIKey: NBHWTRDLTMUUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.135052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5919555
• LogD (pH = 7.4): -0.9053233
• Log P: 0.7758249
• 摩尔折射率: 99.0743 cm^3
• 极化性: 33.963333 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: 1.69
• LOG S: -2.63
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3