3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 530104
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CCC2)C)ccc1)NCCc1ccncc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H25N3O3S/c1-16-4-3-13-23(15-16)20(24)18-5-2-6-19(14-18)27(25,26)22-12-9-17-7-10-21-11-8-17/h2,5-8,10-11,14,16,22H,3-4,9,12-13,15H2,1H3
• InChIKey: LRDYKKQBVPMZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide
• Synonyms: 3-[(3-methylpiperidin-1-yl)carbonyl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9954436
• LogD (pH = 7.4): 2.1087399
• Log P: 2.1117458
• Molar Refractivity: 105.8087 cm^3
• Polarizability: 41.137936 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -2.25
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5