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

• ChemBase ID: 606832
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3sc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5OS/c1-15-12-16(2)27(25-15)20-6-4-19(5-7-20)24-22(28)18-8-10-26(11-9-18)14-21-13-23-17(3)29-21/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,28)
• InChIKey: KOYQCCHBZCHHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1423113
• LogD (pH = 7.4): 1.9173898
• Log P: 2.753102
• Molar Refractivity: 118.796 cm^3
• Polarizability: 44.93881 Å^3
• Polar Surface Area: 63.05 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: 3.28
• LOG S: -5.7
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5