1-(2-{1-[2-(morpholin-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 698531
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c26-21-9-5-11-24(21)13-10-18-6-3-4-12-25(18)22(27)19-7-1-2-8-20(19)23-14-16-28-17-15-23/h1-2,7-8,18H,3-6,9-17H2
• InChIKey: XNDQWHDDHFIYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(morpholin-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(morpholin-4-yl)benzoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[2-(4-morpholinyl)benzoyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.603416
• LogD (pH = 7.4): 1.6034164
• Log P: 1.6034164
• Molar Refractivity: 110.2961 cm^3
• Polarizability: 41.647385 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.03
• LOG S: -3.35
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5