1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 413775
• Molecular Formular: C21H31N5O3S
• Molecular Mass: 433.56754
• Monoisotopic Mass: 433.21476088
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C21H31N5O3S/c1-16-21(17(2)23-22-16)30(27,28)26-10-6-7-18(15-26)24-11-13-25(14-12-24)19-8-4-5-9-20(19)29-3/h4-5,8-9,18H,6-7,10-15H2,1-3H3,(H,22,23)
• InChIKey: FUAFICGDKTVZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.544973
• LogD (pH = 7.4): 1.6530899
• Log P: 1.7265217
• Molar Refractivity: 119.68 cm^3
• Polarizability: 45.86346 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -3.1
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 3