N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 464365
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1nc(c(s1)CNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-3-5-14(6-4-12)23-17(7-9-18-10-8-17)16(22)19-11-15-13(2)20-21-24-15/h3-6,18H,7-11H2,1-2H3,(H,19,22)
• InChIKey: YMHMKOMYMFNBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: 4-(4-methylphenoxy)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.514518
• LogD (pH = 7.4): -0.50372607
• Log P: 1.6726384
• Molar Refractivity: 93.8483 cm^3
• Polarizability: 35.970806 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.45
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5