3-(azocan-1-yl)-N-[4-(morpholin-4-yl)butan-2-yl]propanamide

• ChemBase ID: 511693
• Molecular Formular: C18H35N3O2
• Molecular Mass: 325.4894
• Monoisotopic Mass: 325.27292738
• SMILES: C(=O)(CCN1CCCCCCC1)NC(CCN1CCOCC1)C
• Canonical SMILES: CC(NC(=O)CCN1CCCCCCC1)CCN1CCOCC1
• InChI: InChI=1S/C18H35N3O2/c1-17(7-11-21-13-15-23-16-14-21)19-18(22)8-12-20-9-5-3-2-4-6-10-20/h17H,2-16H2,1H3,(H,19,22)
• InChIKey: YRASXSFUKMMAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[4-(morpholin-4-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[4-(morpholin-4-yl)butan-2-yl]propanamide
• Synonyms: 3-azocan-1-yl-N-(1-methyl-3-morpholin-4-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.12931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.792298
• LogD (pH = 7.4): -1.4184582
• Log P: 1.3380812
• Molar Refractivity: 95.2128 cm^3
• Polarizability: 37.377426 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.05
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7