N-[3-(3-methoxyphenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide

• ChemBase ID: 657532
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1)Cc1ncccn1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1Cc1ncccn1
• InChI: InChI=1S/C24H26N4O2/c1-30-21-10-5-8-19(16-21)18-7-4-9-20(15-18)27-24(29)22-11-2-3-14-28(22)17-23-25-12-6-13-26-23/h4-10,12-13,15-16,22H,2-3,11,14,17H2,1H3,(H,27,29)
• InChIKey: JAMPUUUSDIWYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-3-yl)-1-(pyrimidin-2-ylmethyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7614172
• LogD (pH = 7.4): 3.888431
• Log P: 3.890317
• Molar Refractivity: 118.6243 cm^3
• Polarizability: 46.504005 Å^3
• Polar Surface Area: 67.35 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: 2.82
• LOG S: -4.54
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6