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

• ChemBase ID: 560736
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-21-20(25)19-5-2-3-12-24(19)15-17-6-8-18(9-7-17)26-14-4-11-23-13-10-22-16-23/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,25)
• InChIKey: VFZHWYRONOBDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8732291
• LogD (pH = 7.4): 1.2405494
• Log P: 1.6808971
• Molar Refractivity: 102.5606 cm^3
• Polarizability: 39.591602 Å^3
• Polar Surface Area: 59.39 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: 0.97
• LOG S: -2.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8