ethyl 3-({1-[(4-chlorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate

• ChemBase ID: 817257
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC(=O)OCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)CCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-2-25-17(23)9-10-20-18(24)14-5-8-16(22)21(12-14)11-13-3-6-15(19)7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,20,24)
• InChIKey: IXWUBFJIDMGNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({1-[(4-chlorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({1-[(4-chlorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• Synonyms: ethyl N-{[1-(4-chlorobenzyl)-6-oxo-3-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4302366
• LogD (pH = 7.4): 1.4302367
• Log P: 1.4302367
• Molar Refractivity: 94.2795 cm^3
• Polarizability: 36.8068 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.76
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6