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

• ChemBase ID: 386906
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c26-23(27)20-6-2-5-19(15-20)21-7-3-9-24(17-21)16-18-4-1-8-22(14-18)25-10-12-28-13-11-25/h1-2,4-6,8,14-15,21H,3,7,9-13,16-17H2,(H,26,27)
• InChIKey: YYIROJLJZVGLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7671466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0740249
• LogD (pH = 7.4): 1.0785117
• Log P: 1.0796217
• Molar Refractivity: 112.0686 cm^3
• Polarizability: 42.47888 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.6
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5