5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 779138
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(cc(nc2)O)O)CC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O3/c1-11-3-2-4-14-17(11)22-18(21-14)12-5-7-23(8-6-12)19(26)13-10-20-16(25)9-15(13)24/h2-4,9-10,12H,5-8H2,1H3,(H,21,22)(H2,20,24,25)
• InChIKey: ODWYHBUNDOTRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.821077
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.521039
• LogD (pH = 7.4): 2.8448884
• Log P: 2.8833392
• 摩尔折射率: 97.2368 cm^3
• 极化性: 37.629436 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.44
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 2