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

• ChemBase ID: 342949
• Molecular Formular: C27H39N5OS
• Molecular Mass: 481.69646
• Monoisotopic Mass: 481.28753189
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(CC2CC=CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C27H39N5OS/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/h2-3,7,10-11,20,22-23H,4-6,8-9,12-19,21H2,1H3
• InChIKey: YYVZREUWSISFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-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): -1.9165812
• LogD (pH = 7.4): 0.8601476
• Log P: 4.4575634
• Molar Refractivity: 155.7099 cm^3
• Polarizability: 55.838257 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: 4.25
• LOG S: -5.52
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 8