5-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 481049
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(CC=C)(CO)CCC1)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-3-5-16(11-20)6-4-7-19(10-16)13(21)8-12-9-17-15(23)18(2)14(12)22/h3,9,20H,1,4-8,10-11H2,2H3,(H,17,23)
• InChIKey: QKAKYYLJCNLHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.573614
• LogD (pH = 7.4): -0.5739083
• Log P: -0.57361
• Molar Refractivity: 85.1376 cm^3
• Polarizability: 32.567585 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.26
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5