1-({3-[3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}methyl)azepane

• ChemBase ID: 751956
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C(=O)c2cc(CN3CCCCCC3)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C23H36N2O2/c1-27-16-8-11-20-10-7-15-25(19-20)23(26)22-12-6-9-21(17-22)18-24-13-4-2-3-5-14-24/h6,9,12,17,20H,2-5,7-8,10-11,13-16,18-19H2,1H3
• InChIKey: JRHIQJULJKAVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}methyl)azepane
• IUPAC Traditional name: 1-({3-[3-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}methyl)azepane
• Synonyms: 1-(3-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}benzyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7534067
• LogD (pH = 7.4): 2.440451
• Log P: 3.818494
• Molar Refractivity: 112.711 cm^3
• Polarizability: 43.38914 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.25
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7