1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 631122
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2c(cc3c(c2)OCO3)OC)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H21N3O5/c1-24-14-10-16-15(25-12-26-16)9-13(14)11-20-7-3-18(4-8-20,17(22)23)21-6-2-5-19-21/h2,5-6,9-10H,3-4,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: QGZQJPIJLRHSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7769558
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4067357
• LogD (pH = 7.4): -1.4887699
• Log P: -1.4074155
• Molar Refractivity: 103.3796 cm^3
• Polarizability: 35.976475 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -5.33
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5