4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase ID: 862826
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-13-16(2)24(22-15)18-8-6-17(7-9-18)20(26)21-10-12-23-11-4-3-5-19(23)14-25/h6-9,13,19,25H,3-5,10-12,14H2,1-2H3,(H,21,26)
• InChIKey: QQSVKBSDLYZTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8560469
• LogD (pH = 7.4): 0.917098
• Log P: 1.7029879
• Molar Refractivity: 104.2596 cm^3
• Polarizability: 39.910213 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.71
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6