1-{2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 571046
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(=O)Cn2c(=O)cccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1ccccc1=O
• InChI: InChI=1S/C19H29N3O4/c1-18(2)14-22(17(24)13-21-7-4-3-5-16(21)23)8-6-19(18,25)15-20-9-11-26-12-10-20/h3-5,7,25H,6,8-15H2,1-2H3
• InChIKey: IIIAZFDAHLLDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.874474
• LogD (pH = 7.4): -1.1510239
• Log P: -0.6274217
• Molar Refractivity: 100.109 cm^3
• Polarizability: 38.339096 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: 0.03
• LOG S: -3.19
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4