1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 491560
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-12(2)5-7-18(16(24)25)6-4-8-21(11-18)14(22)9-13-10-19-17(26)20(3)15(13)23/h5,10H,4,6-9,11H2,1-3H3,(H,19,26)(H,24,25)
• InChIKey: ZHVCMVDYLLMVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methylbut-2-en-1-yl)-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2729235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7210843
• LogD (pH = 7.4): -2.453989
• Log P: 0.52885
• Molar Refractivity: 95.0356 cm^3
• Polarizability: 36.177414 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.73
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 5