methyl 3-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)propanoate

• ChemBase ID: 367555
• Molecular Formular: C18H23ClN2O5
• Molecular Mass: 382.83862
• Monoisotopic Mass: 382.12954953
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23ClN2O5/c1-12(22)21-9-6-14(7-10-21)26-16-4-3-13(19)11-15(16)18(24)20-8-5-17(23)25-2/h3-4,11,14H,5-10H2,1-2H3,(H,20,24)
• InChIKey: XWDGGSSCZGDTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)propanoate
• Synonyms: methyl N-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.608526
• LogD (pH = 7.4): 0.60852593
• Log P: 0.6085262
• Molar Refractivity: 96.5765 cm^3
• Polarizability: 37.320854 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -3.9
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6