4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 341241
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: S(=O)(=O)(NCC1CN(CCCn2nccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H28N4O3S/c1-26-18-6-8-19(9-7-18)27(24,25)21-15-17-5-2-11-22(16-17)12-4-14-23-13-3-10-20-23/h3,6-10,13,17,21H,2,4-5,11-12,14-16H2,1H3
• InChIKey: GLMYASYDIMRUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.460192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5588479
• LogD (pH = 7.4): 0.14743282
• Log P: 1.3289146
• Molar Refractivity: 117.6039 cm^3
• Polarizability: 41.823822 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -3.1
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7