N-[(2-chlorophenyl)methyl]-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 650322
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)nc[nH]c1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C19H23ClN4O2/c20-16-6-2-1-5-15(16)10-22-18(25)8-7-14-4-3-9-24(12-14)19(26)17-11-21-13-23-17/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,21,23)(H,22,25)
• InChIKey: HZSUYIPIMKMXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.882566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0613227
• LogD (pH = 7.4): 2.0678797
• Log P: 2.0681043
• Molar Refractivity: 101.1299 cm^3
• Polarizability: 38.529655 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -4.8
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6