4-{2-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]ethyl}benzoic acid

• ChemBase ID: 722320
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(C(=O)NCCc2ccc(C(=O)O)cc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c24-19(22-9-7-15-3-5-16(6-4-15)20(25)26)18(17-2-1-8-21-14-17)23-10-12-27-13-11-23/h1-6,8,14,18H,7,9-13H2,(H,22,24)(H,25,26)
• InChIKey: YODWZSHBEFVQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]ethyl}benzoic acid
• IUPAC Traditional name: 4-{2-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]ethyl}benzoic acid
• Synonyms: 4-(2-{[4-morpholinyl(3-pyridinyl)acetyl]amino}ethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0974755
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2932537
• LogD (pH = 7.4): -1.8533304
• Log P: -0.015996823
• Molar Refractivity: 100.6909 cm^3
• Polarizability: 38.78863 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.08
• LOG S: -1.52
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7