3-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase ID: 691830
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C15H22N4O4/c1-18(2)13(21)6-5-10-4-3-7-19(9-10)14(22)11-8-12(20)17-15(23)16-11/h8,10H,3-7,9H2,1-2H3,(H2,16,17,20,23)
• InChIKey: LSTNIOKVAXSNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• Synonyms: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1628202
• LogD (pH = 7.4): -1.1788516
• Log P: -1.1626109
• Molar Refractivity: 83.9868 cm^3
• Polarizability: 31.607021 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.44
• LOG S: -1.63
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4