N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase ID: 773426
• Molecular Formular: C20H27ClN4O2
• Molecular Mass: 390.90698
• Monoisotopic Mass: 390.1822538
• SMILES: c1(ncc[nH]1)CCN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCc1ncc[nH]1
• InChI: InChI=1S/C20H27ClN4O2/c1-27-18-6-5-16(13-17(18)21)24-20(26)7-4-15-3-2-11-25(14-15)12-8-19-22-9-10-23-19/h5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: UZWQMDVRDXQEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8485216
• LogD (pH = 7.4): 1.1899445
• Log P: 2.7712617
• Molar Refractivity: 108.6082 cm^3
• Polarizability: 41.483788 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.37
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8