[3-(3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propyl]dimethylamine

• ChemBase ID: 755608
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(ncc[nH]1)C1CCN(Cc2cc(OCCCN(C)C)ccc2)CC1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C20H30N4O/c1-23(2)11-4-14-25-19-6-3-5-17(15-19)16-24-12-7-18(8-13-24)20-21-9-10-22-20/h3,5-6,9-10,15,18H,4,7-8,11-14,16H2,1-2H3,(H,21,22)
• InChIKey: YJJGMRJOSZKRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)propyl]dimethylamine
• Synonyms: 3-(3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}phenoxy)-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8391857
• LogD (pH = 7.4): -1.1005437
• Log P: 2.1098726
• Molar Refractivity: 103.1401 cm^3
• Polarizability: 39.926342 Å^3
• Polar Surface Area: 44.39 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: 1.49
• LOG S: -1.96
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8