2-(2H-1,3-benzodioxol-5-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 432569
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(C(N2CCC(CC2)(c2cnccc2)O)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H20N2O5/c22-18(23)17(13-3-4-15-16(10-13)26-12-25-15)21-8-5-19(24,6-9-21)14-2-1-7-20-11-14/h1-4,7,10-11,17,24H,5-6,8-9,12H2,(H,22,23)
• InChIKey: HAARYNZYRCIEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7921557
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8039652
• LogD (pH = 7.4): -1.785645
• Log P: -1.765788
• Molar Refractivity: 92.2671 cm^3
• Polarizability: 36.335373 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.46
• LOG S: -4.26
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 4