2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 629076
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Nc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c23-18-10-7-15(8-11-18)6-9-17-5-1-2-13-22(17)19(24)21-16-4-3-12-20-14-16/h3-4,7-8,10-12,14,17,23H,1-2,5-6,9,13H2,(H,21,24)
• InChIKey: UKLKUBLJDQFFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: 2-[2-(4-hydroxyphenyl)ethyl]-N-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.145741
• LogD (pH = 7.4): 3.1676452
• Log P: 3.1713612
• Molar Refractivity: 94.9959 cm^3
• Polarizability: 35.961914 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.32
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4