ethyl 1-[(5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase ID: 559136
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)OCC)CCC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H31N5O4/c1-4-31-22(30)17-6-5-10-26(13-17)14-18-7-8-19(21(29)24-18)20(28)23-9-11-27-16(3)12-15(2)25-27/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: IBYGXMWINQECSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(5-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}-6-oxo-1H-pyridin-2-yl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-{[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)-6-oxo-1,6-dihydro-2-pyridinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7140671
• LogD (pH = 7.4): -0.121658765
• Log P: 0.17698026
• Molar Refractivity: 130.4073 cm^3
• Polarizability: 44.776142 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.79
• LOG S: -5.24
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 7