4-[(5-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase ID: 470351
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: n1(c(nnc1SCc1cc(no1)C1CCCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2onc(c2)C2CCCCC2)nnc1CC1CCNCC1
• InChI: InChI=1S/C19H29N5OS/c1-24-18(11-14-7-9-20-10-8-14)21-22-19(24)26-13-16-12-17(23-25-16)15-5-3-2-4-6-15/h12,14-15,20H,2-11,13H2,1H3
• InChIKey: ZNQGUCJFIJMGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(5-{[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 4-[(5-{[(3-cyclohexylisoxazol-5-yl)methyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -2.67

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3919608
• LogD (pH = 7.4): 0.06535338
• Log P: 2.8399181
• Molar Refractivity: 107.7343 cm^3
• Polarizability: 40.52805 Å^3
• Polar Surface Area: 68.77 Å^2