4-{1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 351293
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H26N2O4/c26-22(19-3-1-5-21(15-19)24-11-13-29-14-12-24)25-10-2-4-20(16-25)17-6-8-18(9-7-17)23(27)28/h1,3,5-9,15,20H,2,4,10-14,16H2,(H,27,28)
• InChIKey: PWSOUBJORWXTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(3-morpholin-4-ylbenzoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0673213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7224802
• LogD (pH = 7.4): 0.048276015
• Log P: 3.1675074
• Molar Refractivity: 112.3977 cm^3
• Polarizability: 42.032234 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.71
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4