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

• ChemBase ID: 507573
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cc3c(cc2C)OCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCOc2cc1C)n1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-13-9-15-16(25-12-24-15)10-14(13)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: OQRJOESGHZVLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0996783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.73640525
• LogD (pH = 7.4): -0.75554883
• Log P: -0.7360003
• Molar Refractivity: 101.9576 cm^3
• Polarizability: 35.191853 Å^3
• Polar Surface Area: 76.82 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: 2.23
• LOG S: -5.68
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4