5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]pyridin-2-ol

• ChemBase ID: 656043
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(C(=O)c2cnc(cc2)O)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H20N2O3/c24-20-9-8-17(13-22-20)21(25)23-10-11-26-18(14-23)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-9,13,18H,10-12,14H2,(H,22,24)
• InChIKey: BTCDURBSUDABHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]pyridin-2-ol
• Synonyms: 5-{[2-(1-naphthylmethyl)-4-morpholinyl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.272803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1883194
• LogD (pH = 7.4): 3.1877613
• Log P: 3.1883357
• Molar Refractivity: 99.6298 cm^3
• Polarizability: 39.140854 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.73
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3