1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 833010
• Molecular Formular: C21H21F3N4O2S
• Molecular Mass: 450.4772496
• Monoisotopic Mass: 450.13373159
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H21F3N4O2S/c1-27-13-25-26-20(27)31-18-8-7-17(30-18)12-28-9-3-5-15(11-28)19(29)14-4-2-6-16(10-14)21(22,23)24/h2,4,6-8,10,13,15H,3,5,9,11-12H2,1H3
• InChIKey: KPWVQJLIABSJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35796
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.198569
• LogD (pH = 7.4): 3.7130613
• Log P: 3.9430397
• Molar Refractivity: 114.4887 cm^3
• Polarizability: 41.99188 Å^3
• Polar Surface Area: 64.16 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: 3.56
• LOG S: -5.52
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6