3-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 416473
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2,15-22-9-11-26-12-10-22)16-23-8-4-7-19(14-23)17-5-3-6-18(13-17)20(24)25/h3,5-6,13,19H,4,7-12,14-16H2,1-2H3,(H,24,25)
• InChIKey: FJTNKACSJKEBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-[1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7761106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3545055
• LogD (pH = 7.4): 0.27860385
• Log P: 0.2888641
• Molar Refractivity: 104.6712 cm^3
• Polarizability: 40.641014 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.52
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6