1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 408814
• Molecular Formular: C21H24N6OS
• Molecular Mass: 408.51986
• Monoisotopic Mass: 408.17323042
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cc(SC)ccc3)CCCC2)cc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6OS/c1-29-19-6-4-5-16(13-19)14-26-12-3-2-7-20(26)21(28)23-17-8-10-18(11-9-17)27-15-22-24-25-27/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,23,28)
• InChIKey: JLWPVTMRKSDVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[3-(methylthio)benzyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9166747
• LogD (pH = 7.4): 3.3668437
• Log P: 3.5548916
• Molar Refractivity: 120.5437 cm^3
• Polarizability: 45.017063 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.37
• LOG S: -4.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5