ethyl 3-benzyl-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase ID: 820560
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O4S/c1-5-28-20(25)21(14-18-10-7-6-8-11-18)12-9-13-24(15-21)29(26,27)19-16(2)22-23(4)17(19)3/h6-8,10-11H,5,9,12-15H2,1-4H3
• InChIKey: JUUORQLNUKOIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(trimethylpyrazol-4-ylsulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6513944
• LogD (pH = 7.4): 2.6515257
• Log P: 2.6515274
• Molar Refractivity: 123.5965 cm^3
• Polarizability: 43.938866 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.86
• LOG S: -3.47
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4