1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 572596
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(C(=O)N2CCC(c3cc(O)ccc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)10-11-23-14-17(13-19(23)25)20(26)22-8-6-15(7-9-22)16-4-3-5-18(24)12-16/h3-5,12,15,17,24H,6-11,13-14H2,1-2H3
• InChIKey: ITUHARLSBCHTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2040625
• LogD (pH = 7.4): -0.45212945
• Log P: 0.4100972
• Molar Refractivity: 101.6417 cm^3
• Polarizability: 39.202854 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.38
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5