4-(1H-imidazol-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide

• ChemBase ID: 621091
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(cncc1)c1ccc(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-6-2-4-18(14-22)15-26-12-3-5-20(16-26)25-23(28)19-7-9-21(10-8-19)27-13-11-24-17-27/h2,4,6-11,13-14,17,20H,3,5,12,15-16H2,1H3,(H,25,28)
• InChIKey: HMMYUHJLYSVZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24012342
• LogD (pH = 7.4): 2.3740535
• Log P: 2.8617375
• Molar Refractivity: 124.2876 cm^3
• Polarizability: 44.209213 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -4.37
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5