N-[2-(3-phenylpyrrolidin-1-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 794895
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(NCCN1CC(CC1)c1ccccc1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-18(16-7-12-22-13-8-16)19-9-11-20-10-6-17(14-20)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,19,21)
• InChIKey: HTBYNJAOIKATOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]oxane-4-carboxamide
• Synonyms: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.24 cm^3
• Polarizability: 34.31853 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.960691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3235705
• LogD (pH = 7.4): 0.43051377
• Log P: 1.5376123

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.32