3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 710059
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21NO5/c23-20(15-6-7-18-19(12-15)27-10-9-26-18)22-8-2-5-17(13-22)14-3-1-4-16(11-14)21(24)25/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2,(H,24,25)
• InChIKey: TYGVTWDOQBBCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3208992
• LogD (pH = 7.4): -0.34400955
• Log P: 2.7910967
• Molar Refractivity: 99.852 cm^3
• Polarizability: 37.89038 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.95
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3