3-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine

• ChemBase ID: 509375
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1cn(cc1)CC1CN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C19H27N3O2/c1-23-14-18-10-16(5-6-19(18)24-2)11-21-8-3-4-17(12-21)13-22-9-7-20-15-22/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3
• InChIKey: XDAQBUJIHJEPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2965657
• LogD (pH = 7.4): 0.631007
• Log P: 2.049994
• Molar Refractivity: 96.7227 cm^3
• Polarizability: 37.228374 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.05
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7