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

• ChemBase ID: 763675
• Molecular Formular: C24H29ClN4O2S
• Molecular Mass: 473.03066
• Monoisotopic Mass: 472.16997487
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C24H29ClN4O2S/c1-28-23(26-27-24(28)32-16-21-6-3-13-30-21)17-9-11-29(12-10-17)15-20-7-8-22(31-20)18-4-2-5-19(25)14-18/h2,4-5,7-8,14,17,21H,3,6,9-13,15-16H2,1H3
• InChIKey: LREHISQULGNVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2349389
• LogD (pH = 7.4): 2.9758658
• Log P: 4.1550527
• Molar Refractivity: 131.8048 cm^3
• Polarizability: 51.304794 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -7.07
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7