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

• ChemBase ID: 499815
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c22-16(11-13-2-3-14-15(10-13)26-12-25-14)20-8-4-18(5-9-20,17(23)24)21-7-1-6-19-21/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,23,24)
• InChIKey: DNNLLLJVEQFMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5234008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.167806
• LogD (pH = 7.4): -2.5551488
• Log P: 0.6655076
• Molar Refractivity: 101.2969 cm^3
• Polarizability: 35.011715 Å^3
• Polar Surface Area: 93.89 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: 1.45
• LOG S: -3.04
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4