3-{[(4-benzyl-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine

• ChemBase ID: 657379
• Molecular Formular: C27H27F2N5S
• Molecular Mass: 491.5985864
• Monoisotopic Mass: 491.19552333
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H27F2N5S/c28-24-9-8-23(25(29)15-24)18-33-13-10-22(11-14-33)26-31-32-27(35-19-21-7-4-12-30-16-21)34(26)17-20-5-2-1-3-6-20/h1-9,12,15-16,22H,10-11,13-14,17-19H2
• InChIKey: YXBRRTLTTULMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-benzyl-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• IUPAC Traditional name: 3-{[(4-benzyl-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• Synonyms: 3-[({4-benzyl-5-[1-(2,4-difluorobenzyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2786307
• LogD (pH = 7.4): 4.9121184
• Log P: 5.177531
• Molar Refractivity: 138.6878 cm^3
• Polarizability: 51.891106 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -6.67
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8