1-(2-methylphenyl)-4-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine

• ChemBase ID: 444685
• Molecular Formular: C25H31N5OS
• Molecular Mass: 449.61154
• Monoisotopic Mass: 449.22493164
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5OS/c1-18-6-3-4-8-23(18)29-14-12-28(13-15-29)20-7-5-11-30(17-20)25(31)22-16-21(26-27-22)24-10-9-19(2)32-24/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27)
• InChIKey: HWLPPWOUELTCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)-4-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}piperazine
• Synonyms: 1-(2-methylphenyl)-4-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7133772
• LogD (pH = 7.4): 4.332071
• Log P: 4.5287285
• Molar Refractivity: 132.0252 cm^3
• Polarizability: 50.498714 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -6.67
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4