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

• ChemBase编号: 748630
• 分子式: C14H25N5O3
• 平均质量: 311.38
• 单一同位素质量: 311.19573969
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)CC(=O)O)C
• InChI: InChI=1S/C14H25N5O3/c1-17(7-8-20)9-12-15-16-14(18(12)2)11-3-5-19(6-4-11)10-13(21)22/h11,20H,3-10H2,1-2H3,(H,21,22)
• InChIKey: QQZRGQOREVCSMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7467603
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.126413
• LogD (pH = 7.4): -4.2432723
• Log P: -4.2286296
• 摩尔折射率: 84.5393 cm^3
• 极化性: 31.721653 Å^3
• 极化表面积: 94.72 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: 7
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.34
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 7