N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 497341
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C21H35N3O3/c25-20-8-7-19(21(26)22-10-9-18-5-2-1-3-6-18)17-24(20)12-4-11-23-13-15-27-16-14-23/h5,19H,1-4,6-17H2,(H,22,26)
• InChIKey: PVQWVEKMNLPUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59468806
• LogD (pH = 7.4): 0.7000039
• Log P: 0.8194434
• Molar Refractivity: 107.7924 cm^3
• Polarizability: 41.619656 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -1.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8