N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 761004
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-12-15(2)23(21-14)11-9-20-18(24)16-6-5-10-22(13-16)17-7-3-4-8-19-17/h3-4,7-8,12,16H,5-6,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: UVNCSEIGKMGQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78163767
• LogD (pH = 7.4): 1.6206175
• Log P: 1.6643387
• Molar Refractivity: 106.3236 cm^3
• Polarizability: 35.709545 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: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.68
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5