1-[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]piperidin-4-ol

• ChemBase ID: 787010
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1cc(C(=O)N2C(C=CC2)CC)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)O
• InChI: InChI=1S/C18H24N2O4S/c1-2-15-6-4-10-20(15)18(22)14-5-3-7-17(13-14)25(23,24)19-11-8-16(21)9-12-19/h3-7,13,15-16,21H,2,8-12H2,1H3
• InChIKey: ZSBVTZUHQORFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonyl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)benzenesulfonyl]piperidin-4-ol
• Synonyms: 1-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}sulfonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1742735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9374688
• LogD (pH = 7.4): 0.9374689
• Log P: 0.9374689
• Molar Refractivity: 97.8978 cm^3
• Polarizability: 37.64389 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.68
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3