4-[2-({4-benzyl-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 360151
• Molecular Formular: C27H39N5OS
• Molecular Mass: 481.69646
• Monoisotopic Mass: 481.28753189
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C27H39N5OS/c1-3-7-23(8-4-1)21-31-13-11-25(12-14-31)26-28-29-27(32(26)22-24-9-5-2-6-10-24)34-20-17-30-15-18-33-19-16-30/h1-3,5-6,9-10,23,25H,4,7-8,11-22H2
• InChIKey: SZBIKRUZJRBUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-benzyl-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-benzyl-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-benzyl-5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14260024
• LogD (pH = 7.4): 1.7139988
• Log P: 4.0574512
• Molar Refractivity: 145.2959 cm^3
• Polarizability: 55.084797 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: 3.18
• LOG S: -4.36
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 9