1-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 707396
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-4-22-7-5-16(13-17(22)24)18(25)23-8-6-20(26,19(2,3)14-23)15-21-9-11-27-12-10-21/h5,7,13,26H,4,6,8-12,14-15H2,1-3H3
• InChIKey: HQUSHRHPQBPHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5605974
• LogD (pH = 7.4): -0.83714527
• Log P: -0.31354317
• Molar Refractivity: 104.7722 cm^3
• Polarizability: 40.174908 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.28
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4