N-[(2-chlorophenyl)methyl]-3-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 648293
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: N1(C(=O)Cn2cncc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H25ClN4O2/c21-18-6-2-1-5-17(18)12-23-19(26)8-7-16-4-3-10-25(13-16)20(27)14-24-11-9-22-15-24/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12-14H2,(H,23,26)
• InChIKey: IOHFMIQHIHPCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[2-(imidazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(1H-imidazol-1-ylacetyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.840105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2025201
• LogD (pH = 7.4): 1.6669537
• Log P: 1.7263304
• Molar Refractivity: 105.227 cm^3
• Polarizability: 40.566925 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.48
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7