ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 618062
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O4S/c1-5-28-20(25)21(13-18-10-7-6-9-15(18)2)11-8-12-24(14-21)29(26,27)19-16(3)22-23-17(19)4/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,22,23)
• InChIKey: NIHKPZHODUTXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 4.3
• LOG S: -3.58

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.983937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.04109
• LogD (pH = 7.4): 3.0411599
• Log P: 3.0412726
• Molar Refractivity: 113.4217 cm^3
• Polarizability: 43.94233 Å^3
• Polar Surface Area: 92.36 Å^2