1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-methoxypiperidine

• ChemBase ID: 371156
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1cn(cc1)CCCOc1c(CN2CCC(CC2)OC)cccc1
• Canonical SMILES: COC1CCN(CC1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C19H27N3O2/c1-23-18-7-11-21(12-8-18)15-17-5-2-3-6-19(17)24-14-4-10-22-13-9-20-16-22/h2-3,5-6,9,13,16,18H,4,7-8,10-12,14-15H2,1H3
• InChIKey: OIXLKEPYFTZYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-methoxypiperidine
• IUPAC Traditional name: 1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-methoxypiperidine
• Synonyms: 1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6385092
• LogD (pH = 7.4): 0.5907847
• Log P: 1.685044
• Molar Refractivity: 96.3453 cm^3
• Polarizability: 37.23488 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -2.1
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8