2-{5-[(4-fluorophenyl)(piperidin-1-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 606248
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(n(nc(n1)CCOC)CC(=O)O)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COCCc1nn(c(n1)C(c1ccc(cc1)F)N1CCCCC1)CC(=O)O
• InChI: InChI=1S/C19H25FN4O3/c1-27-12-9-16-21-19(24(22-16)13-17(25)26)18(23-10-3-2-4-11-23)14-5-7-15(20)8-6-14/h5-8,18H,2-4,9-13H2,1H3,(H,25,26)
• InChIKey: VFLFMVOPEUZCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.514449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13290775
• LogD (pH = 7.4): -0.7159181
• Log P: 0.17466335
• 摩尔折射率: 110.5833 cm^3
• 极化性: 37.747814 Å^3
• 极化表面积: 80.48 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: 2.45
• LOG S: -6.11
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8