N-[3-(3-methylphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 578185
• Molecular Formular: C25H28N4OS
• Molecular Mass: 432.58102
• Monoisotopic Mass: 432.19838254
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4OS/c1-18-6-3-7-20(12-18)21-8-4-10-23(13-21)28-24(30)22-9-5-11-29(17-22)16-19-14-26-25(31-2)27-15-19/h3-4,6-8,10,12-15,22H,5,9,11,16-17H2,1-2H3,(H,28,30)
• InChIKey: IETIYFSHLXOXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1158175
• LogD (pH = 7.4): 4.7593336
• Log P: 5.1221023
• Molar Refractivity: 130.6525 cm^3
• Polarizability: 50.68822 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.95
• LOG S: -6.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5