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

• ChemBase编号: 720891
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(OCC(=O)O)cccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccccc2OCC(=O)O)nn(c1=O)C
• InChI: InChI=1S/C20H28N4O4/c1-3-24-18(21-22(2)20(24)27)12-15-8-10-23(11-9-15)13-16-6-4-5-7-17(16)28-14-19(25)26/h4-7,15H,3,8-14H2,1-2H3,(H,25,26)
• InChIKey: NRWHIBHYIIFDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6059015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7689373
• LogD (pH = 7.4): -0.7869793
• Log P: -0.7664615
• 摩尔折射率: 105.1694 cm^3
• 极化性: 40.47089 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.29
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 8