N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyridine-3-sulfonamide

• ChemBase ID: 614903
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: S(=O)(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H20ClN3O2S/c18-15-7-5-14(6-8-15)12-21-10-2-3-16(13-21)20-24(22,23)17-4-1-9-19-11-17/h1,4-9,11,16,20H,2-3,10,12-13H2
• InChIKey: HPPFZADFLFHLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyridine-3-sulfonamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyridine-3-sulfonamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3990712
• LogD (pH = 7.4): 2.3480096
• Log P: 2.3980072
• Molar Refractivity: 95.6034 cm^3
• Polarizability: 38.019382 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.08
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4