2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 598474
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)C2CCCCCC2)C(CC(=O)NCCNc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)C1CCCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c26-20(24-11-10-23-18-8-5-9-22-15-18)14-19-16-28-13-12-25(19)21(27)17-6-3-1-2-4-7-17/h5,8-9,15,17,19,23H,1-4,6-7,10-14,16H2,(H,24,26)
• InChIKey: OVUGISVHATZYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(4-cycloheptanecarbonylmorpholin-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-[4-(cycloheptylcarbonyl)-3-morpholinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.666651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7284653
• LogD (pH = 7.4): 0.99957496
• Log P: 1.0049573
• Molar Refractivity: 108.436 cm^3
• Polarizability: 41.703304 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -2.58
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7