4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)piperidine

• ChemBase ID: 358199
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cocc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cocc1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4OS/c1-2-9-27-21(19-6-10-26(11-7-19)14-18-8-12-28-15-18)24-25-22(27)29-16-17-4-3-5-20(23)13-17/h2-5,8,12-13,15,19H,1,6-7,9-11,14,16H2
• InChIKey: VBIPYSAQMCTXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)piperidine
• Synonyms: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2793167
• LogD (pH = 7.4): 4.052435
• Log P: 4.860866
• Molar Refractivity: 122.2802 cm^3
• Polarizability: 46.13617 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -5.88
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 8