ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 668643
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-4-32-22(30)24(13-8-12-18-10-6-5-7-11-18)14-9-15-27(17-24)21(29)19-16-20(28)26(3)23(31)25(19)2/h5-7,10-11,16H,4,8-9,12-15,17H2,1-3H3
• InChIKey: BTLKWOJHXCJCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.615341
• LogD (pH = 7.4): 2.6153414
• Log P: 2.6153414
• Molar Refractivity: 120.8282 cm^3
• Polarizability: 46.128635 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -4.24
• Polar Surface Area: 90.61 Å^2
• Rotatable Bonds: 6