N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 373879
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: C1(C(=O)NCCSC2CCCCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c22-19(20-10-13-24-18-8-2-1-3-9-18)16-6-4-11-21(14-16)15-17-7-5-12-23-17/h5,7,12,16,18H,1-4,6,8-11,13-15H2,(H,20,22)
• InChIKey: UZGXDLCHQCSLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.059693072
• LogD (pH = 7.4): 1.7935495
• Log P: 3.0047245
• Molar Refractivity: 100.1769 cm^3
• Polarizability: 39.152134 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.28
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7