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

• ChemBase ID: 445403
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N6OS/c1-14-23-24-20(28-14)16-4-3-5-17(12-16)22-19(27)15-6-9-26(10-7-15)13-18-21-8-11-25(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,22,27)
• InChIKey: ROBXIRSVKXRQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.054852728
• LogD (pH = 7.4): 1.3187639
• Log P: 1.5233086
• Molar Refractivity: 123.3119 cm^3
• Polarizability: 42.335327 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: 2.15
• LOG S: -3.93
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5