N'-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-N-(propan-2-yl)ethanediamide

• ChemBase ID: 792562
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(C(=O)NCCC1CN(C2CCCC2)CCO1)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)NCCC1OCCN(C1)C1CCCC1)C
• InChI: InChI=1S/C16H29N3O3/c1-12(2)18-16(21)15(20)17-8-7-14-11-19(9-10-22-14)13-5-3-4-6-13/h12-14H,3-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: VUCTVWGPRAHMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-N-(propan-2-yl)ethanediamide
• IUPAC Traditional name: N'-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-N-isopropylethanediamide
• Synonyms: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-N'-isopropylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0033553
• LogD (pH = 7.4): -0.22932234
• Log P: 0.6176711
• Molar Refractivity: 85.0862 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.28
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6