2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 717489
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)Cn1c(=O)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1ccccc1=O)CC(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-20-8-5-13(6-9-20)10-14-18-15(22(19-14)12-17(24)25)11-21-7-3-2-4-16(21)23/h2-4,7,13H,5-6,8-12H2,1H3,(H,24,25)
• InChIKey: CVUXKXWREJLPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5060017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2317405
• LogD (pH = 7.4): -2.2382197
• Log P: -2.229581
• 摩尔折射率: 105.9695 cm^3
• 极化性: 35.155636 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6