2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 710524
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H26N4OS/c1-15-20-10-13-22(15)12-9-17-7-3-4-11-23(17)19(24)21-16-6-5-8-18(14-16)25-2/h5-6,8,10,13-14,17H,3-4,7,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: NYHPWJXFVAEKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9401946
• LogD (pH = 7.4): 2.7081196
• Log P: 2.9530644
• Molar Refractivity: 105.2088 cm^3
• Polarizability: 39.71896 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.8
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5