6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 520480
• Molecular Formular: C14H21N3O5
• Molecular Mass: 311.33364
• Monoisotopic Mass: 311.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H21N3O5/c1-22-6-4-14(9-18)3-2-5-17(8-14)12(20)10-7-11(19)16-13(21)15-10/h7,18H,2-6,8-9H2,1H3,(H2,15,16,19,21)
• InChIKey: IXOVBPJPFJFWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6238793
• LogD (pH = 7.4): -1.639912
• Log P: -1.6236697
• Molar Refractivity: 78.9575 cm^3
• Polarizability: 29.903904 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.77
• LOG S: -1.27
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 5