N-(3-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}phenyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 860958
• Molecular Formular: C26H30FN3O3S
• Molecular Mass: 483.5981032
• Monoisotopic Mass: 483.19919106
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N(Cc3ccccc3)CCO)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: OCCN(C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C26H30FN3O3S/c27-22-9-11-26(12-10-22)34(32,33)28-23-7-4-8-25(19-23)29-15-13-24(14-16-29)30(17-18-31)20-21-5-2-1-3-6-21/h1-12,19,24,28,31H,13-18,20H2
• InChIKey: SRFVPQJJEYSMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}phenyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-{4-[benzyl(2-hydroxyethyl)amino]piperidin-1-yl}phenyl)-4-fluorobenzenesulfonamide
• Synonyms: N-(3-{4-[benzyl(2-hydroxyethyl)amino]-1-piperidinyl}phenyl)-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.930521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.553793
• LogD (pH = 7.4): 2.0439873
• Log P: 2.7011738
• Molar Refractivity: 133.8912 cm^3
• Polarizability: 51.722652 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.52
• LOG S: -3.8
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8