1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 511078
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nnnc1)CC(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)Cn1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-13-2-3-14-10-15(4-5-16(14)20-13)18(26)6-8-23(9-7-18)17(25)11-24-12-19-21-22-24/h2-5,10,12,26H,6-9,11H2,1H3
• InChIKey: RRZAAFNXNKEDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(2-methylquinolin-6-yl)-1-(1H-tetrazol-1-ylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41526413
• LogD (pH = 7.4): -0.2756862
• Log P: -0.27356923
• 摩尔折射率: 107.9741 cm^3
• 极化性: 37.351536 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3