N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 468371
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(NC1(CC1)Cc1cc(ccc1)C)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-5-18(14-17)15-22(7-8-22)24-21(26)20(19-6-3-9-23-16-19)25-10-12-27-13-11-25/h2-6,9,14,16,20H,7-8,10-13,15H2,1H3,(H,24,26)
• InChIKey: KBTDUNZZUVJSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3583975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3607926
• LogD (pH = 7.4): 2.4989636
• Log P: 2.5010316
• Molar Refractivity: 105.5767 cm^3
• Polarizability: 41.16964 Å^3
• Polar Surface Area: 54.46 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: 2.14
• LOG S: -2.39
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6