1-(6-chloro-2H-chromene-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 583282
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H18ClN3O2/c19-15-1-2-16-13(10-15)9-14(11-24-16)18(23)22-7-3-12(4-8-22)17-20-5-6-21-17/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,20,21)
• InChIKey: ZOJKWUXRAZQPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2H-chromene-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(6-chloro-2H-chromene-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-[(6-chloro-2H-chromen-3-yl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3622658
• LogD (pH = 7.4): 2.0852757
• Log P: 2.1305225
• Molar Refractivity: 93.0057 cm^3
• Polarizability: 35.44464 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.89
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2