3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase ID: 508971
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)NC)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: CNC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C18H27N3O4S/c1-19-16-5-8-21(9-6-16)26(23,24)17-4-2-3-15(11-17)18(22)20-12-14-7-10-25-13-14/h2-4,11,14,16,19H,5-10,12-13H2,1H3,(H,20,22)
• InChIKey: KWUBAQRXGCYJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[4-(methylamino)piperidin-1-ylsulfonyl]-N-(oxolan-3-ylmethyl)benzamide
• Synonyms: 3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-(tetrahydrofuran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4685996
• LogD (pH = 7.4): -3.025554
• Log P: -0.23652183
• Molar Refractivity: 100.7345 cm^3
• Polarizability: 39.490414 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: 0.4
• LOG S: -2.32
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5