4-({1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}oxy)benzoic acid

• ChemBase ID: 397119
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)O)cc1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)O)CC1NCCOC1
• InChI: InChI=1S/C18H24N2O5/c21-17(11-14-12-24-10-7-19-14)20-8-5-16(6-9-20)25-15-3-1-13(2-4-15)18(22)23/h1-4,14,16,19H,5-12H2,(H,22,23)
• InChIKey: WPSWAKMXXWRFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}oxy)benzoic acid
• IUPAC Traditional name: 4-({1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}oxy)benzoic acid
• Synonyms: 4-{[1-(3-morpholinylacetyl)-4-piperidinyl]oxy}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 0.64
• LOG S: -2.29
• Polar Surface Area: 88.1 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.358013
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1445022
• LogD (pH = 7.4): -2.2402616
• Log P: -2.1312635
• Molar Refractivity: 91.0781 cm^3
• Polarizability: 35.607124 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5