4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase ID: 774876
• Molecular Formular: C26H29ClN4O2S
• Molecular Mass: 497.05206
• Monoisotopic Mass: 496.16997487
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCCO2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O2S/c1-2-10-31-25(28-29-26(31)34-18-20-4-3-5-22(27)15-20)21-8-11-30(12-9-21)17-19-6-7-23-24(16-19)33-14-13-32-23/h2-7,15-16,21H,1,8-14,17-18H2
• InChIKey: ZBFJGIQFWMAPKT-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC Traditional name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• Synonyms: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6822116
• LogD (pH = 7.4): 4.453846
• Log P: 5.233753
• Molar Refractivity: 140.7242 cm^3
• Polarizability: 53.579975 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.5
• LOG S: -6.98
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8