6-[3-(piperidine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 593559
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c2)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)c1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H19N3O3/c24-18-16-12-14(7-8-17(16)21-20(26)22-18)13-5-4-6-15(11-13)19(25)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H2,21,22,24,26)
• InChIKey: HLQINWJMQKWZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(piperidine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-[3-(piperidine-1-carbonyl)phenyl]-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-[3-(piperidin-1-ylcarbonyl)phenyl]quinazoline-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1924975
• LogD (pH = 7.4): 3.189855
• Log P: 3.1925316
• Molar Refractivity: 99.9261 cm^3
• Polarizability: 37.719456 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -3.05
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 2