4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide

• ChemBase ID: 686204
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C21H25N5O/c1-16-22-11-15-25(16)12-7-17-8-13-26(14-9-17)21(27)24-20-6-2-5-19-18(20)4-3-10-23-19/h2-6,10-11,15,17H,7-9,12-14H2,1H3,(H,24,27)
• InChIKey: UCWXFSPXDHOESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• Synonyms: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-quinolin-5-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3153867
• LogD (pH = 7.4): 2.1024559
• Log P: 2.3477864
• Molar Refractivity: 106.6216 cm^3
• Polarizability: 41.37889 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4