N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide

• ChemBase ID: 678695
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: C(=O)(C1CN(CCCSC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O2S/c1-27-22-8-3-6-19(16-22)18-9-11-21(12-10-18)24-23(26)20-7-4-13-25(17-20)14-5-15-28-2/h3,6,8-12,16,20H,4-5,7,13-15,17H2,1-2H3,(H,24,26)
• InChIKey: UPOUQYGSUMHYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-[3-(methylthio)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96211815
• LogD (pH = 7.4): 2.2346709
• Log P: 4.3512797
• Molar Refractivity: 119.93 cm^3
• Polarizability: 47.30765 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -5.31
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6