5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase ID: 696599
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H35N3O3/c1-3-8-22(9-4-2)10-5-11-25(22)21(27)19-6-7-20(26)24(18-19)13-12-23-14-16-28-17-15-23/h3-4,19H,1-2,5-18H2
• InChIKey: VDKMJGSWWCMHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• Synonyms: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4571369
• LogD (pH = 7.4): 1.3023484
• Log P: 1.3369963
• Molar Refractivity: 111.4869 cm^3
• Polarizability: 43.21668 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -0.22