5-(4-benzoylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]piperidin-2-one

• ChemBase ID: 531603
• Molecular Formular: C25H35N3O4
• Molecular Mass: 441.5631
• Monoisotopic Mass: 441.26275662
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H35N3O4/c29-23-8-7-22(19-28(23)12-4-11-26-15-17-32-18-16-26)25(31)27-13-9-21(10-14-27)24(30)20-5-2-1-3-6-20/h1-3,5-6,21-22H,4,7-19H2
• InChIKey: PXXORSXRMPBFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzoylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC Traditional name: 5-(4-benzoylpiperidine-1-carbonyl)-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• Synonyms: 5-[(4-benzoyl-1-piperidinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 123.6151 cm^3
• Polarizability: 47.829155 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.31967
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.61898154
• LogD (pH = 7.4): 0.675711
• Log P: 0.7951504

供应商提供(Chembridge)

• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -0.63