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

• ChemBase ID: 790262
• Molecular Formular: C26H38N4O2S
• Molecular Mass: 470.67052
• Monoisotopic Mass: 470.27154748
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(CC1)C/C=C/c1occc1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C26H38N4O2S/c1-2-7-21(8-3-1)20-33-26-28-27-25(30(26)19-24-11-6-18-32-24)22-12-15-29(16-13-22)14-4-9-23-10-5-17-31-23/h4-5,9-10,17,21-22,24H,1-3,6-8,11-16,18-20H2/b9-4+
• InChIKey: SUCDYLXMVFWLJR-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6135933
• LogD (pH = 7.4): 4.3379536
• Log P: 4.863888
• Molar Refractivity: 137.8959 cm^3
• Polarizability: 52.331535 Å^3
• Polar Surface Area: 56.32 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: 4.0
• LOG S: -7.04
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 9