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

• ChemBase ID: 485980
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-14-5-2-3-7-16(14)15-6-4-10-22(13-15)18(24)9-12-21-11-8-17(23)20-19(21)25/h2-3,5,7-8,11,15H,4,6,9-10,12-13H2,1H3,(H,20,23,25)
• InChIKey: UUCVCJHVFDTYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5863314
• LogD (pH = 7.4): 1.5844936
• Log P: 1.586355
• Molar Refractivity: 95.0154 cm^3
• Polarizability: 36.13075 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.09
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4