3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 479879
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)17-6-5-16(19(25)21-17)20(26)23-12-8-15(9-13-23)7-11-22-10-3-4-18(22)24/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,21,25)
• InChIKey: KZZLSOJBANPEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64199865
• LogD (pH = 7.4): 0.64180595
• Log P: 0.64200157
• Molar Refractivity: 102.6635 cm^3
• Polarizability: 38.5362 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.33
• LOG S: -3.41
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 5