N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 332168
• Molecular Formular: C25H28N2O2S
• Molecular Mass: 420.56702
• Monoisotopic Mass: 420.18714915
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2sc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C25H28N2O2S/c1-18-9-14-22(30-18)17-27-15-5-6-20(16-27)25(28)26-24-8-4-3-7-23(24)19-10-12-21(29-2)13-11-19/h3-4,7-14,20H,5-6,15-17H2,1-2H3,(H,26,28)
• InChIKey: ZRBVKUMGUJJNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-[(5-methyl-2-thienyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3016617
• LogD (pH = 7.4): 3.7314627
• Log P: 5.626259
• Molar Refractivity: 124.6515 cm^3
• Polarizability: 48.70643 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -5.46
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5