N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide

• ChemBase ID: 430562
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(Cc2cc(O)ccc2)CC(CCNC(=O)c2ncccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N3O2/c24-18-7-3-5-17(13-18)15-23-12-4-6-16(14-23)9-11-22-20(25)19-8-1-2-10-21-19/h1-3,5,7-8,10,13,16,24H,4,6,9,11-12,14-15H2,(H,22,25)
• InChIKey: RJFCKKKHJCRUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide
• Synonyms: N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46913618
• LogD (pH = 7.4): 1.2253143
• Log P: 2.2306156
• Molar Refractivity: 98.9678 cm^3
• Polarizability: 37.99367 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.55
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6