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

• ChemBase ID: 354459
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCCN2CCC(CC2)CO)ccc1
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)24(22-15)19-5-3-4-18(13-19)20(26)21-8-11-23-9-6-17(14-25)7-10-23/h3-5,12-13,17,25H,6-11,14H2,1-2H3,(H,21,26)
• InChIKey: PIXNLKBJXDWYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1595116
• LogD (pH = 7.4): 0.59972423
• Log P: 1.2616171
• Molar Refractivity: 104.6974 cm^3
• Polarizability: 39.910686 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: 1.38
• LOG S: -2.98
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6