N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase ID: 621459
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(O)ccc3)CCC2)cc(cnc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cncc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-8-18(12-21-10-15)20(25)22-11-17-5-3-7-23(14-17)13-16-4-2-6-19(24)9-16/h2,4,6,8-10,12,17,24H,3,5,7,11,13-14H2,1H3,(H,22,25)
• InChIKey: KZBRXWSPQBMIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• Synonyms: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}-5-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43413538
• LogD (pH = 7.4): 1.345887
• Log P: 2.0687473
• Molar Refractivity: 99.6812 cm^3
• Polarizability: 37.911755 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -2.79
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5