N-[(4-phenylmorpholin-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 787267
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(nccc1)c1cc(C(=O)NCC2CN(c3ccccc3)CCO2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(17-6-4-9-19(14-17)25-11-5-10-23-25)22-15-20-16-24(12-13-27-20)18-7-2-1-3-8-18/h1-11,14,20H,12-13,15-16H2,(H,22,26)
• InChIKey: HRETVCNPOBAZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenylmorpholin-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(4-phenylmorpholin-2-yl)methyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(4-phenyl-2-morpholinyl)methyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8843148
• LogD (pH = 7.4): 2.8844109
• Log P: 2.884412
• Molar Refractivity: 105.6571 cm^3
• Polarizability: 40.14388 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5