2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 487228
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: n1(c(c2cc(c(=O)[nH]c2)Cl)nc(n1)CC1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)CC(=O)O
• InChI: InChI=1S/C16H20ClN5O3/c1-21-4-2-10(3-5-21)6-13-19-15(22(20-13)9-14(23)24)11-7-12(17)16(25)18-8-11/h7-8,10H,2-6,9H2,1H3,(H,18,25)(H,23,24)
• InChIKey: OACHUQBHGNERIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(5-chloro-6-oxo-1H-pyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4365568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6319749
• LogD (pH = 7.4): -1.6405103
• Log P: -1.6302447
• 摩尔折射率: 105.7787 cm^3
• 极化性: 35.29786 Å^3

Provided by Chembridge

• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.09