3-[3-(2-methoxybenzoyl)piperidin-1-yl]propanoic acid

• ChemBase ID: 329397
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(CCC(=O)O)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C16H21NO4/c1-21-14-7-3-2-6-13(14)16(20)12-5-4-9-17(11-12)10-8-15(18)19/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,18,19)
• InChIKey: XUXAQGNYJVQQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxybenzoyl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-methoxybenzoyl)piperidin-1-yl]propanoic acid
• Synonyms: 3-[3-(2-methoxybenzoyl)piperidin-1-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.27
• LOG S: -5.33
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 79.2803 cm^3
• Polarizability: 30.796368 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.0403514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99730057
• LogD (pH = 7.4): -1.0352294
• Log P: -0.99759334