S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido

• ChemBase ID: 654138
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N(CC(O)CO)C)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: OCC(CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC(CC1)C#N)C)O
• InChI: InChI=1S/C17H23N3O5S/c1-19(11-15(22)12-21)26(24,25)16-4-2-3-14(9-16)17(23)20-7-5-13(10-18)6-8-20/h2-4,9,13,15,21-22H,5-8,11-12H2,1H3
• InChIKey: OUZWYFXBCKCWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido
• IUPAC Traditional name: S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido
• Synonyms: 3-[(4-cyanopiperidin-1-yl)carbonyl]-N-(2,3-dihydroxypropyl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8647564
• LogD (pH = 7.4): -0.8647564
• Log P: -0.8647563
• Molar Refractivity: 96.4971 cm^3
• Polarizability: 37.3199 Å^3
• Polar Surface Area: 121.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.08
• LOG S: -2.63
• Polar Surface Area: 121.94 Å^2
• Rotatable Bonds: 5