N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 819937
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2c(Cl)cccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C20H25ClN4O/c1-14-4-2-6-17(21)18(14)23-20(26)25-10-3-5-16(13-25)19-22-9-11-24(19)12-15-7-8-15/h2,4,6,9,11,15-16H,3,5,7-8,10,12-13H2,1H3,(H,23,26)
• InChIKey: UIUBAZNQTWHRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2100563
• LogD (pH = 7.4): 3.8478968
• Log P: 3.8766866
• Molar Refractivity: 105.1135 cm^3
• Polarizability: 39.595665 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4