3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 384239
• Molecular Formular: C19H23N3O5S
• Molecular Mass: 405.46802
• Monoisotopic Mass: 405.13584185
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5S/c1-12-19(13(2)21(3)20-12)28(24,25)22-8-4-5-15(10-22)18(23)14-6-7-16-17(9-14)27-11-26-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3
• InChIKey: UQNQWOLFFKLCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(trimethylpyrazol-4-ylsulfonyl)piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242416
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3917779
• LogD (pH = 7.4): 1.3919092
• Log P: 1.3919109
• Molar Refractivity: 114.4658 cm^3
• Polarizability: 40.228214 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.36
• LOG S: -2.55
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3