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

• ChemBase ID: 672600
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2cc3c(OCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N2O5/c22-18(21-7-1-2-8-21)13-5-9-20(10-6-13)17(19(23)24)14-3-4-15-16(11-14)26-12-25-15/h3-4,11,13,17H,1-2,5-10,12H2,(H,23,24)
• InChIKey: AIKMUPHUMPZOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.98171914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3820974
• LogD (pH = 7.4): -1.4006795
• Log P: -1.3819541
• Molar Refractivity: 93.736 cm^3
• Polarizability: 36.728714 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -5.53
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4