3-[(4-ethoxypiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 836775
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)OCC)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: CCOC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C18H27N3O4S/c1-2-25-16-7-10-21(11-8-16)26(23,24)17-5-3-4-14(12-17)18(22)20-15-6-9-19-13-15/h3-5,12,15-16,19H,2,6-11,13H2,1H3,(H,20,22)
• InChIKey: LHTBPHGQQYDBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxypiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-(4-ethoxypiperidin-1-ylsulfonyl)-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-[(4-ethoxypiperidin-1-yl)sulfonyl]-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2301075
• LogD (pH = 7.4): -2.8087893
• Log P: 0.0027375787
• Molar Refractivity: 100.4995 cm^3
• Polarizability: 39.490376 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.91
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5