2-{3-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 651447
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N1C(CCCOC)CCCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O4/c1-23-11-5-8-15-7-2-3-10-20(15)18(22)14-6-4-9-16(12-14)24-13-17(19)21/h4,6,9,12,15H,2-3,5,7-8,10-11,13H2,1H3,(H2,19,21)
• InChIKey: NWRXCJLTQJXGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2250876
• LogD (pH = 7.4): 1.2250878
• Log P: 1.2250878
• Molar Refractivity: 91.6655 cm^3
• Polarizability: 35.287846 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.48
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 8