1,3-dimethyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 322351
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C22H27N3O5/c1-14(2)30-17-9-5-7-15(11-17)20(27)16-8-6-10-25(13-16)21(28)18-12-19(26)24(4)22(29)23(18)3/h5,7,9,11-12,14,16H,6,8,10,13H2,1-4H3
• InChIKey: MOFAIMQKWUTUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242037
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4590657
• LogD (pH = 7.4): 1.459066
• Log P: 1.459066
• Molar Refractivity: 112.3592 cm^3
• Polarizability: 42.497086 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.98
• Polar Surface Area: 90.61 Å^2
• Rotatable Bonds: 4