4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 759779
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O4/c1-15(2)10-20(13(21)12-9-17-14(22)18-12)4-3-16(15,23)11-19-5-7-24-8-6-19/h9,23H,3-8,10-11H2,1-2H3,(H2,17,18,22)
• InChIKey: FGEWADQEBPJOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.142174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3327994
• LogD (pH = 7.4): -1.6167405
• Log P: -1.3154961
• Molar Refractivity: 88.7323 cm^3
• Polarizability: 34.240875 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.63
• LOG S: -2.21
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 3