N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 558792
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: S(=O)(=O)(c1c[nH]nc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C19H28N4O3S/c1-22(27(24,25)18-12-20-21-13-18)14-16-6-5-10-23(15-16)11-9-17-7-3-4-8-19(17)26-2/h3-4,7-8,12-13,16H,5-6,9-11,14-15H2,1-2H3,(H,20,21)
• InChIKey: DDPMKYWPEBGVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-sulfonamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.916422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0222887
• LogD (pH = 7.4): 0.74671143
• Log P: 1.5819504
• Molar Refractivity: 107.6978 cm^3
• Polarizability: 41.839947 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -3.29
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7