3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 666035
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO5/c24-21(9-7-15-6-8-19-20(11-15)28-14-27-19)23-10-2-5-18(13-23)16-3-1-4-17(12-16)22(25)26/h1,3-4,6,8,11-12,18H,2,5,7,9-10,13-14H2,(H,25,26)
• InChIKey: IHMBUZNAQYQDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8557343
• LogD (pH = 7.4): 0.19082549
• Log P: 3.3259315
• Molar Refractivity: 103.3139 cm^3
• Polarizability: 39.93598 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -5.44
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5