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

• ChemBase ID: 843698
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@H]2[C@H](O)CNCC2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)22(21-12)11-14-4-3-5-15(9-14)18(24)20-16-6-7-19-10-17(16)23/h3-5,8-9,16-17,19,23H,6-7,10-11H2,1-2H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: YFGPSRDLAXMJKM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6757288
• LogD (pH = 7.4): -1.503535
• Log P: 0.48429036
• Molar Refractivity: 104.5438 cm^3
• Polarizability: 35.47381 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -1.98
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4