ethyl 1-(benzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 696277
• Molecular Formular: C22H27NO5S
• Molecular Mass: 417.51848
• Monoisotopic Mass: 417.16099397
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO5S/c1-3-28-21(24)22(16-18-9-7-10-19(15-18)27-2)13-8-14-23(17-22)29(25,26)20-11-5-4-6-12-20/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3
• InChIKey: WUSLHYLPOFGHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(benzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(benzenesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-(phenylsulfonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7350645
• LogD (pH = 7.4): 3.7350645
• Log P: 3.7350645
• Molar Refractivity: 111.4151 cm^3
• Polarizability: 44.331955 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.74
• LOG S: -3.45
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4