4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 782937
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O4/c1-17(2,3)14-10-13(19-16(24)20-14)15(23)21-8-5-6-18(11-21,12-22)7-9-25-4/h10,22H,5-9,11-12H2,1-4H3,(H,19,20,24)
• InChIKey: GVHSLAKOGWGGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• Synonyms: 4-tert-butyl-6-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6404872
• LogD (pH = 7.4): 0.6151097
• Log P: 0.6408263
• Molar Refractivity: 96.2459 cm^3
• Polarizability: 36.68199 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.29
• LOG S: -1.97
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6