3-methyl-3-phenyl-1-(1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 833691
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: c1(N2CC(c3ccccc3)(CCC2)C)scnn1
• Canonical SMILES: CC1(CCCN(C1)c1nncs1)c1ccccc1
• InChI: InChI=1S/C14H17N3S/c1-14(12-6-3-2-4-7-12)8-5-9-17(10-14)13-16-15-11-18-13/h2-4,6-7,11H,5,8-10H2,1H3
• InChIKey: XOJDMHZWLCSWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-1-(1,3,4-thiadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-methyl-3-phenyl-1-(1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 3-methyl-3-phenyl-1-(1,3,4-thiadiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.267724
• LogD (pH = 7.4): 3.2677295
• Log P: 3.2677295
• Molar Refractivity: 76.3978 cm^3
• Polarizability: 28.206415 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -4.31
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2