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

• ChemBase ID: 817109
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-12-16(20-7-6-19-12)21-8-4-18(5-9-21,17(22)23)26-13-2-3-14-15(10-13)25-11-24-14/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,22,23)
• InChIKey: OYRGLTYIIOJQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0978494
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0659032
• LogD (pH = 7.4): -2.1153255
• Log P: 1.0213431
• Molar Refractivity: 90.9533 cm^3
• Polarizability: 35.098793 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: 2.11
• LOG S: -3.21
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 4