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

• ChemBase编号: 498140
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nnn(c1)CC1CN(c2c3c(occ3)ccn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1nccc2c1cco2
• InChI: InChI=1S/C16H17N5O3/c22-16(23)13-10-21(19-18-13)9-11-2-1-6-20(8-11)15-12-4-7-24-14(12)3-5-17-15/h3-5,7,10-11H,1-2,6,8-9H2,(H,22,23)
• InChIKey: OIRCTOYYYHMFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.022584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04102794
• LogD (pH = 7.4): -1.2608454
• Log P: 0.38515857
• 摩尔折射率: 97.8691 cm^3
• 极化性: 33.096725 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.61
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4