N-[3-(cyclohexylsulfanyl)propyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 865418
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: N1(CC(C(=O)NCCCSC2CCCCC2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H31N3OS/c24-20(22-13-7-15-25-18-9-2-1-3-10-18)17-8-6-14-23(16-17)19-11-4-5-12-21-19/h4-5,11-12,17-18H,1-3,6-10,13-16H2,(H,22,24)
• InChIKey: PISXDKWTOZASPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8240554
• LogD (pH = 7.4): 3.6600938
• Log P: 3.7037773
• Molar Refractivity: 106.5399 cm^3
• Polarizability: 41.006702 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7