1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 734046
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(n(cnn1)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nncn1C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-24-12-21-23-18(24)10-25-8-2-3-15(9-25)19(26)22-16-6-4-14(5-7-16)17-11-27-13-20-17/h4-7,11-13,15H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: TWPTYSJKPDDTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6473055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04663356
• LogD (pH = 7.4): 1.3613693
• Log P: 1.4877518
• Molar Refractivity: 108.4732 cm^3
• Polarizability: 41.22058 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.55
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5