1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 714353
• Molecular Formular: C22H39N5S
• Molecular Mass: 405.64356
• Monoisotopic Mass: 405.29261727
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CC2CCCCC2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C22H39N5S/c1-25-21(23-24-22(25)28-17-16-26-12-6-3-7-13-26)20-10-14-27(15-11-20)18-19-8-4-2-5-9-19/h19-20H,2-18H2,1H3
• InChIKey: LVIWOKOIJJGBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4336355
• LogD (pH = 7.4): 0.46573922
• Log P: 3.7637663
• Molar Refractivity: 122.6342 cm^3
• Polarizability: 46.877712 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -4.88
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7