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

• ChemBase ID: 470107
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C23H28N4O3S/c1-16(2)29-19-8-4-6-17(12-19)22(28)18-7-5-11-27(13-18)14-20-9-10-21(30-20)31-23-25-24-15-26(23)3/h4,6,8-10,12,15-16,18H,5,7,11,13-14H2,1-3H3
• InChIKey: ZKILJLJMRKYBNJ-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-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346006
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9253265
• LogD (pH = 7.4): 3.4461577
• Log P: 3.680903
• Molar Refractivity: 124.1456 cm^3
• Polarizability: 47.094402 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.6
• LOG S: -4.9
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7