3-(benzenesulfonyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase ID: 711205
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(CCC(=O)N[C@H]1[C@H](O)CNCC1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H20N2O4S/c17-13-10-15-8-6-12(13)16-14(18)7-9-21(19,20)11-4-2-1-3-5-11/h1-5,12-13,15,17H,6-10H2,(H,16,18)/t12-,13-/m1/s1
• InChIKey: WWDMWCOLODEGRR-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(benzenesulfonyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(phenylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132184
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.063469
• LogD (pH = 7.4): -2.7482586
• Log P: -0.9490634
• Molar Refractivity: 78.735 cm^3
• Polarizability: 31.865553 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.12
• LOG S: -1.83
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5