N-benzyl-N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine

• ChemBase ID: 559071
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5OS/c1-24(13-17-7-4-3-5-8-17)18-9-6-12-26(14-18)15-19-10-11-20(27-19)28-21-23-22-16-25(21)2/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3
• InChIKey: OKXJAJFRGNEJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12393453
• LogD (pH = 7.4): 1.281135
• Log P: 3.2906163
• Molar Refractivity: 116.3129 cm^3
• Polarizability: 44.20026 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.15
• LOG S: -3.04
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7