N-[3-(3-methoxyphenyl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide

• ChemBase ID: 783475
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: N1(C(=O)CCn2ncnc2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)CCn1cncn1
• InChI: InChI=1S/C24H27N5O3/c1-32-21-9-5-7-19(15-21)18-6-4-8-20(14-18)27-24(31)22-10-2-3-12-29(22)23(30)11-13-28-17-25-16-26-28/h4-9,14-17,22H,2-3,10-13H2,1H3,(H,27,31)
• InChIKey: GGPKYLDASQKOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• Synonyms: N-(3'-methoxy-3-biphenylyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5339105
• LogD (pH = 7.4): 2.53415
• Log P: 2.5341535
• Molar Refractivity: 134.3837 cm^3
• Polarizability: 47.557457 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -5.22
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6