6-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 441354
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)O)C
• InChI: InChI=1S/C15H23N3O4/c1-9(2)7-12(19)10-3-5-18(6-4-10)14(21)11-8-13(20)17-15(22)16-11/h8-10,12,19H,3-7H2,1-2H3,(H2,16,17,20,22)
• InChIKey: RQEJMJMZAFMGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.13811839
• LogD (pH = 7.4): -0.15414904
• Log P: -0.13790946
• Molar Refractivity: 81.5249 cm^3
• Polarizability: 30.986496 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -2.75
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 4