N-[3-(3-methoxyphenyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 656377
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C23H25N3O2S/c1-28-21-7-3-5-19(15-21)18-4-2-6-20(14-18)25-23(27)17-8-11-26(12-9-17)16-22-24-10-13-29-22/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,25,27)
• InChIKey: KOXNCPRWYLIFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9716036
• LogD (pH = 7.4): 3.4428937
• Log P: 3.6435685
• Molar Refractivity: 117.3947 cm^3
• Polarizability: 46.05078 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.61
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5