ethyl 1-(1-benzothiophene-2-sulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 773152
• Molecular Formular: C22H29NO5S2
• Molecular Mass: 451.59936
• Monoisotopic Mass: 451.14871503
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc2c(s1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H29NO5S2/c1-2-27-21(24)22(16-18-8-5-6-14-28-18)10-12-23(13-11-22)30(25,26)20-15-17-7-3-4-9-19(17)29-20/h3-4,7,9,15,18H,2,5-6,8,10-14,16H2,1H3
• InChIKey: JOUYWHFMJAGGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-benzothiophene-2-sulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-benzothiophene-2-sulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1-benzothien-2-ylsulfonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7616262
• LogD (pH = 7.4): 3.7616262
• Log P: 3.7616262
• Molar Refractivity: 116.003 cm^3
• Polarizability: 47.60031 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.27
• LOG S: -5.21
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4