3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 501212
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-27-17-5-4-12-23(20(17)26)15-19(25)22-13-8-16(9-14-22)6-7-18(24)21-10-2-3-11-21/h4-5,12,16H,2-3,6-11,13-15H2,1H3
• InChIKey: FTAHIMBDMJHBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)pyridin-2-one
• Synonyms: 3-methoxy-1-{2-oxo-2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]ethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.291634
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.022578679
• LogD (pH = 7.4): -0.022578392
• Log P: -0.022578388
• Molar Refractivity: 104.0754 cm^3
• Polarizability: 39.25165 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.4
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 6