5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one

• ChemBase ID: 733692
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C23H37N3O3/c1-3-9-23(10-4-2)11-5-14-26(23)22(28)20-7-8-21(27)25(19-20)13-6-12-24-15-17-29-18-16-24/h3-4,20H,1-2,5-19H2
• InChIKey: WYZQIHYNNMOTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC Traditional name: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• Synonyms: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.01717971
• LogD (pH = 7.4): 1.2775166
• Log P: 1.3969561
• Molar Refractivity: 116.3523 cm^3
• Polarizability: 45.057236 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -0.69
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9