3-(4-methoxy-3,5-dimethylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase ID: 865510
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)c(nns1)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-11-8-15(9-12(2)17(11)25-4)16(23)14-6-5-7-22(10-14)19(24)18-13(3)20-21-26-18/h8-9,14H,5-7,10H2,1-4H3
• InChIKey: HYLJUYCUHLVOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• Synonyms: (4-methoxy-3,5-dimethylphenyl){1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.626875
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.976214
• LogD (pH = 7.4): 2.9762142
• Log P: 2.9762142
• Molar Refractivity: 102.194 cm^3
• Polarizability: 37.934673 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.78
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3