2-methanesulfonamido-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 335026
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(NCC(=O)NC1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-24(22,23)18-13-17(21)19-16-10-6-12-20(14-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16,18H,5-6,9-14H2,1H3,(H,19,21)
• InChIKey: YIGZDZXEMNNKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: N~2~-(methylsulfonyl)-N~1~-[1-(3-phenylpropyl)-3-piperidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.163582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.457887
• LogD (pH = 7.4): -0.73687404
• Log P: 0.34199896
• Molar Refractivity: 94.966 cm^3
• Polarizability: 37.836544 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.69
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7