2-[5-(3,4-dimethylphenoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 820588
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COc1cc(c(cc1)C)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)COc1ccc(c(c1)C)C)CC(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-14-4-5-17(10-15(14)2)27-13-19-21-18(22-24(19)12-20(25)26)11-16-6-8-23(3)9-7-16/h4-5,10,16H,6-9,11-13H2,1-3H3,(H,25,26)
• InChIKey: OIXBXVHVSJOQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3441284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08930729
• LogD (pH = 7.4): 0.081675164
• Log P: 0.09068807
• 摩尔折射率: 115.6311 cm^3
• 极化性: 39.709164 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.37
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7