N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 529792
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(c1cnccc1)NCCC1OCCN(Cc2cc(O)ccc2)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCOC(C1)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-17-5-1-3-15(11-17)13-22-9-10-25-18(14-22)6-8-21-19(24)16-4-2-7-20-12-16/h1-5,7,11-12,18,23H,6,8-10,13-14H2,(H,21,24)
• InChIKey: GDSRNTMMXQRBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{4-[(3-hydroxyphenyl)methyl]morpholin-2-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{2-[4-(3-hydroxybenzyl)morpholin-2-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08501205
• LogD (pH = 7.4): 1.1095886
• Log P: 1.1706685
• Molar Refractivity: 96.0989 cm^3
• Polarizability: 36.84251 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -1.66
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6