N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 683422
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: C1(C(=O)NCCOc2c(Cl)cccc2C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-15-5-2-8-18(21)19(15)26-12-9-22-20(24)16-6-3-10-23(13-16)14-17-7-4-11-25-17/h2,4-5,7-8,11,16H,3,6,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: KBPAQSRSZCZKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43712527
• LogD (pH = 7.4): 2.1709816
• Log P: 3.3821564
• Molar Refractivity: 102.3366 cm^3
• Polarizability: 39.70418 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.65
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7