2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 677988
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-2-7-14-16(12)22-18(21-14)13-6-4-10-23(11-13)19(25)17-15(24)8-3-9-20-17/h2-3,5,7-9,13,24H,4,6,10-11H2,1H3,(H,21,22)
• InChIKey: CWVPAAPBQQGCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.536071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.784947
• LogD (pH = 7.4): 2.8861287
• Log P: 3.0003073
• Molar Refractivity: 94.4164 cm^3
• Polarizability: 37.02533 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.79
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2