1-benzyl-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 582721
• Molecular Formular: C27H35N5OS
• Molecular Mass: 477.6647
• Monoisotopic Mass: 477.25623177
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2ccccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H35N5OS/c1-33-25-11-7-10-24(20-25)32-26(28-29-27(32)34-19-18-30-14-5-6-15-30)23-12-16-31(17-13-23)21-22-8-3-2-4-9-22/h2-4,7-11,20,23H,5-6,12-19,21H2,1H3
• InChIKey: SVMPEZAMRVQKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-benzyl-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-benzyl-4-(4-(3-methoxyphenyl)-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6334391
• LogD (pH = 7.4): 1.7523588
• Log P: 4.4296746
• Molar Refractivity: 153.4609 cm^3
• Polarizability: 55.35827 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -5.14
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 8