2-(4-cyclohexylpiperazin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 338697
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(CC1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-13-16(14(2)20(3)19-13)17(18(23)24)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h15,17H,4-12H2,1-3H3,(H,23,24)
• InChIKey: QTWAEVLLNKHDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylpiperazin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (4-cyclohexylpiperazin-1-yl)(trimethylpyrazol-4-yl)acetic acid
• Synonyms: (4-cyclohexylpiperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0371904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73052454
• LogD (pH = 7.4): -0.72738093
• Log P: -0.7218444
• Molar Refractivity: 106.1395 cm^3
• Polarizability: 36.626453 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -5.45
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4