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

• ChemBase ID: 405496
• Molecular Formular: C19H25ClN2O5
• Molecular Mass: 396.8652
• Monoisotopic Mass: 396.14519959
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25ClN2O5/c1-3-26-18(24)6-9-21-19(25)16-12-14(20)4-5-17(16)27-15-7-10-22(11-8-15)13(2)23/h4-5,12,15H,3,6-11H2,1-2H3,(H,21,25)
• InChIKey: OWPCLMLBWSPIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)propanoate
• Synonyms: ethyl 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): 0.965334
• LogD (pH = 7.4): 0.96533394
• Log P: 0.9653341
• Molar Refractivity: 101.3251 cm^3
• Polarizability: 39.14814 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -4.55
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6