3-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenol

• ChemBase ID: 621718
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(N1C(CCCOC)CCCC1)c1cc(O)ccc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cccc(c1)O
• InChI: InChI=1S/C16H23NO3/c1-20-11-5-8-14-7-2-3-10-17(14)16(19)13-6-4-9-15(18)12-13/h4,6,9,12,14,18H,2-3,5,7-8,10-11H2,1H3
• InChIKey: CMDPVIRVRNVXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 3-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenol
• Synonyms: 3-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8175535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4079452
• LogD (pH = 7.4): 2.3919654
• Log P: 2.408153
• Molar Refractivity: 79.2764 cm^3
• Polarizability: 30.302946 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -1.88
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5