N1-[4-(3-methoxyphenyl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 512814
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-26-18-6-2-4-15(12-18)14-7-9-17(10-8-14)22-20(25)23-11-3-5-16(13-23)19(21)24/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: LGGTWOHFODBCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(3-methoxyphenyl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[4-(3-methoxyphenyl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-(3'-methoxybiphenyl-4-yl)piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2363923
• LogD (pH = 7.4): 2.236392
• Log P: 2.2363923
• Molar Refractivity: 101.0406 cm^3
• Polarizability: 39.490135 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: 1.82
• LOG S: -3.33
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4