1-[(3-acetylphenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 725171
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H28N4O2/c1-18(30)21-6-3-5-20(15-21)16-28-13-4-7-22(17-28)25(31)27-23-8-10-24(11-9-23)29-14-12-26-19(29)2/h3,5-6,8-12,14-15,22H,4,7,13,16-17H2,1-2H3,(H,27,31)
• InChIKey: BPFZJKQSGWDIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-acetylphenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-acetylphenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-acetylbenzyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31213638
• LogD (pH = 7.4): 2.2544692
• Log P: 3.0218394
• Molar Refractivity: 133.8978 cm^3
• Polarizability: 47.398205 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.15
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6