3-[2-(3-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase ID: 399554
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)c(nns1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-13-17(24-20-19-13)18(22)21-10-4-6-15(12-21)9-8-14-5-3-7-16(11-14)23-2/h3,5,7,11,15H,4,6,8-10,12H2,1-2H3
• InChIKey: RRVGHRHNARKORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2043943
• LogD (pH = 7.4): 3.2043943
• Log P: 3.2043943
• Molar Refractivity: 95.9772 cm^3
• Polarizability: 36.08632 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.8
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4