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

• ChemBase ID: 399570
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1[nH]nc(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-14-9-18(24-23-14)11-25-8-2-3-16(10-25)20(26)22-17-6-4-15(5-7-17)19-12-27-13-21-19/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UMZHIEGGKKPTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29189464
• LogD (pH = 7.4): 2.0352488
• Log P: 2.6253862
• Molar Refractivity: 109.2349 cm^3
• Polarizability: 42.092163 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.68
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5