3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide

• ChemBase ID: 636073
• Molecular Formular: C19H27N3O4S
• Molecular Mass: 393.50038
• Monoisotopic Mass: 393.17222736
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(NC(=O)C3CCCC3)ccc2)CC1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-27(25,26)22-11-9-16(10-12-22)20-19(24)15-7-4-8-17(13-15)21-18(23)14-5-2-3-6-14/h4,7-8,13-14,16H,2-3,5-6,9-12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: BCTZDWJXWRXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• Synonyms: 3-[(cyclopentylcarbonyl)amino]-N-[1-(methylsulfonyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7029452
• LogD (pH = 7.4): 0.7029451
• Log P: 0.70294535
• Molar Refractivity: 104.8206 cm^3
• Polarizability: 40.359768 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.84
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4