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

• ChemBase ID: 708143
• Molecular Formular: C21H26N6OS
• Molecular Mass: 410.53574
• Monoisotopic Mass: 410.18888048
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cn(nc3)CC)CC2)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N6OS/c1-3-27-14-16(12-22-27)13-26-9-7-17(8-10-26)20(28)23-19-6-4-5-18(11-19)21-25-24-15(2)29-21/h4-6,11-12,14,17H,3,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: YXPSASLCGKFMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37784255
• LogD (pH = 7.4): 1.3904315
• Log P: 2.129604
• Molar Refractivity: 139.7854 cm^3
• Polarizability: 44.167065 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -5.25
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5