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

• ChemBase ID: 592553
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2c(nccc2)O)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H20N4O2/c1-12-4-2-6-15-16(12)22-17(21-15)13-7-10-23(11-8-13)19(25)14-5-3-9-20-18(14)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SOMBUJKVWBNGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.015583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8314264
• LogD (pH = 7.4): 3.1786506
• Log P: 3.1869044
• Molar Refractivity: 95.2559 cm^3
• Polarizability: 37.023254 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: 0.89
• LOG S: -2.41
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2