2-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)benzoic acid

• ChemBase ID: 431267
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO3/c20-18-8-4-2-5-14(18)11-16-13-21(9-10-24-16)12-15-6-1-3-7-17(15)19(22)23/h1-8,16H,9-13H2,(H,22,23)
• InChIKey: ZBFZFSJBFQKCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({2-[(2-chlorophenyl)methyl]morpholin-4-yl}methyl)benzoic acid
• Synonyms: 2-{[2-(2-chlorobenzyl)-4-morpholinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2675457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.454137
• LogD (pH = 7.4): 0.95040494
• Log P: 1.4610432
• Molar Refractivity: 94.774 cm^3
• Polarizability: 36.57114 Å^3
• Polar Surface Area: 49.77 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: 3.58
• LOG S: -4.78
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5