4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-ethylpyrrolidin-2-one

• ChemBase ID: 692259
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-23-15-17(14-18(23)26)20(27)25-11-6-16(7-12-25)19-21-8-13-24(19)10-5-9-22(2)3/h8,13,16-17H,4-7,9-12,14-15H2,1-3H3
• InChIKey: HYYCNMQXDZOOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-1-ethylpyrrolidin-2-one
• Synonyms: 4-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-1-ethylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5004673
• LogD (pH = 7.4): -2.6750758
• Log P: -0.40348658
• Molar Refractivity: 106.5776 cm^3
• Polarizability: 40.862656 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.0
• LOG S: -3.25
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7