3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 528198
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)scnn1
• Canonical SMILES: CC1(CCCN(C1)c1nncs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N3O2S/c1-16(5-2-6-19(9-16)15-18-17-10-22-15)8-12-3-4-13-14(7-12)21-11-20-13/h3-4,7,10H,2,5-6,8-9,11H2,1H3
• InChIKey: QDGUWRJOWQLTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3355262
• LogD (pH = 7.4): 3.3355317
• Log P: 3.3355317
• Molar Refractivity: 86.7657 cm^3
• Polarizability: 32.54707 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -5.21
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3