3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid

• ChemBase编号: 673973
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1C1CCN(CCC(=O)O)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C17H29N5O3/c1-20-15(12-22-9-4-14(23)5-10-22)18-19-17(20)13-2-7-21(8-3-13)11-6-16(24)25/h13-14,23H,2-12H2,1H3,(H,24,25)
• InChIKey: GWFHKPROQWLYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9978266
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.9289637
• LogD (pH = 7.4): -4.0066166
• Log P: -4.000246
• 摩尔折射率: 96.6707 cm^3
• 极化性: 36.50086 Å^3
• 极化表面积: 94.72 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: 7
• 质子供体: 2
• Log P: -0.55
• LOG S: -3.36
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6