5-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 821330
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc(C(=O)O)c(cc2)O)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(c(c2)C(=O)O)O)nn(c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-3-23-17(20-21(2)19(23)27)11-13-6-8-22(9-7-13)12-14-4-5-16(24)15(10-14)18(25)26/h4-5,10,13,24H,3,6-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: QOXUKIBMQHWWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.277624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08302549
• LogD (pH = 7.4): -0.10428644
• Log P: -0.08329835
• 摩尔折射率: 101.8587 cm^3
• 极化性: 38.541 Å^3
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.91
• 极化表面积: 100.59 Å^2
• 可自由旋转的化学键: 6