N1-(2-methoxy-5-phenylphenyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 459116
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-26-18-10-9-15(14-6-3-2-4-7-14)12-17(18)22-20(25)23-11-5-8-16(13-23)19(21)24/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: QLVBADDLBMMJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(2-methoxy-5-phenylphenyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(2-methoxy-5-phenylphenyl)piperidine-1,3-dicarboxamide
• Synonyms: N~1~-(4-methoxybiphenyl-3-yl)piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.800275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.236392
• LogD (pH = 7.4): 2.236376
• Log P: 2.2363923
• Molar Refractivity: 101.0406 cm^3
• Polarizability: 39.489998 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.1
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4