6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 638970
• Molecular Formular: C17H28N4O4
• Molecular Mass: 352.42862
• Monoisotopic Mass: 352.2110554
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: O=c1cc(CN2CCC(C(C2)(C)C)(O)CN2CCOCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H28N4O4/c1-16(2)11-21(10-13-9-14(22)19-15(23)18-13)4-3-17(16,24)12-20-5-7-25-8-6-20/h9,24H,3-8,10-12H2,1-2H3,(H2,18,19,22,23)
• InChIKey: UENPNAZXIYQKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7014675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0524015
• LogD (pH = 7.4): -1.9089199
• Log P: -1.1142076
• Molar Refractivity: 94.5257 cm^3
• Polarizability: 36.446857 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.19
• LOG S: -3.24
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4