1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 700071
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CC3=CCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CC1=CCCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H32N4O2/c1-18-16-19(2)29(27-18)23-10-8-22(9-11-23)26-25(31)21-12-14-28(15-13-21)24(30)17-20-6-4-3-5-7-20/h6,8-11,16,21H,3-5,7,12-15,17H2,1-2H3,(H,26,31)
• InChIKey: MHCFWPYERFQDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)acetyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-cyclohexen-1-ylacetyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2364357
• LogD (pH = 7.4): 3.237734
• Log P: 3.2377505
• Molar Refractivity: 125.6487 cm^3
• Polarizability: 47.417618 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -7.02
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5