4-(2H-1,3-benzodioxol-5-yloxy)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 527040
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O5/c21-15(22)17(25-12-2-3-13-14(10-12)24-11-23-13)4-8-20(9-5-17)16-18-6-1-7-19-16/h1-3,6-7,10H,4-5,8-9,11H2,(H,21,22)
• InChIKey: CEASPRCIRYAGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1,3-benzodioxol-5-yloxy)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5807614
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.654073
• LogD (pH = 7.4): -1.6572113
• Log P: 1.0109959
• Molar Refractivity: 86.9724 cm^3
• Polarizability: 33.346546 Å^3
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.59
• LOG S: -3.52
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 4