N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide

• ChemBase ID: 653879
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(o1)Sc1ccc(cc1)C)NC1CC1
• InChI: InChI=1S/C20H25N3O2S/c1-14-2-7-17(8-3-14)26-19-9-6-16(25-19)12-23-11-10-21-18(13-23)20(24)22-15-4-5-15/h2-3,6-9,15,18,21H,4-5,10-13H2,1H3,(H,22,24)
• InChIKey: KVODAPACARMQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4342743
• LogD (pH = 7.4): 2.1740813
• Log P: 2.8026602
• Molar Refractivity: 104.4856 cm^3
• Polarizability: 40.974056 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.37
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6