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

• ChemBase编号: 489746
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-16-9-18(25)20-10-13(16)19(26)23-7-3-4-12(11-23)8-17-21-14-5-1-2-6-15(14)22-17/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,21,22)(H2,20,24,25)
• InChIKey: ZSVNHQAOMKMXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813744
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.396164
• LogD (pH = 7.4): 2.6076934
• Log P: 2.636473
• 摩尔折射率: 96.6937 cm^3
• 极化性: 37.706512 Å^3
• 极化表面积: 102.34 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: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.27
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3