3-{1-[3-(2-ethoxyethoxy)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 692385
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H27NO5/c1-2-28-12-13-29-21-10-4-7-18(15-21)22(25)24-11-5-9-20(16-24)17-6-3-8-19(14-17)23(26)27/h3-4,6-8,10,14-15,20H,2,5,9,11-13,16H2,1H3,(H,26,27)
• InChIKey: DXEMZKSVRGWBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-ethoxyethoxy)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(2-ethoxyethoxy)benzoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(2-ethoxyethoxy)benzoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9599279
• LogD (pH = 7.4): 0.2950191
• Log P: 3.4301252
• Molar Refractivity: 111.1499 cm^3
• Polarizability: 42.300037 Å^3
• Polar Surface Area: 76.07 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: 3.43
• LOG S: -5.03
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8