N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 819722
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CN(CC3CCCCC3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C25H36N4O/c1-19-15-20(2)29(27-19)17-22-10-12-23(13-11-22)25(30)26-24-9-6-14-28(18-24)16-21-7-4-3-5-8-21/h10-13,15,21,24H,3-9,14,16-18H2,1-2H3,(H,26,30)
• InChIKey: XDKNOEJLIPFNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1333885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84514725
• LogD (pH = 7.4): 2.3483722
• Log P: 4.129319
• Molar Refractivity: 134.2656 cm^3
• Polarizability: 47.018642 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -6.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6