1-{2-[2-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 659186
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-22-10-4-6-12-5-2-3-8-18(12)14(20)11-17-9-7-13(19)16-15(17)21/h7,9,12H,2-6,8,10-11H2,1H3,(H,16,19,21)
• InChIKey: IGZWAJFHKLUMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[2-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[2-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07276633
• LogD (pH = 7.4): -0.07466949
• Log P: -0.07274201
• Molar Refractivity: 80.9319 cm^3
• Polarizability: 31.055662 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -2.75
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 6