6-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 521338
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O4/c1-18-14(10-15(23)19(2)17(18)25)16(24)20-8-5-12(6-9-20)21-7-3-4-13(22)11-21/h10,12-13,22H,3-9,11H2,1-2H3
• InChIKey: VLMNXNSEKUFWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.630754
• LogD (pH = 7.4): -3.1475184
• Log P: -1.3376342
• Molar Refractivity: 93.6382 cm^3
• Polarizability: 35.46129 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.77
• Polar Surface Area: 87.78 Å^2
• Rotatable Bonds: 2