6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 508010
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H23N3O5/c1-11-7-14(8-12(2)18(11)28-3)17(25)13-5-4-6-23(10-13)19(26)15-9-16(24)22-20(27)21-15/h7-9,13H,4-6,10H2,1-3H3,(H2,21,22,24,27)
• InChIKey: HZQVHFKUZILFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2649647
• LogD (pH = 7.4): 1.2489314
• Log P: 1.2651737
• Molar Refractivity: 103.4808 cm^3
• Polarizability: 38.68559 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -3.14
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 4