2-(1-benzyl-1H-pyrazol-4-yl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

• ChemBase ID: 742798
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(cn(nc1)Cc1ccccc1)C(N1CCC(CC1)Oc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cnn(c1)Cc1ccccc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c27-22(28)21(18-13-24-26(16-18)15-17-5-2-1-3-6-17)25-11-8-19(9-12-25)29-20-7-4-10-23-14-20/h1-7,10,13-14,16,19,21H,8-9,11-12,15H2,(H,27,28)
• InChIKey: UVFKXSCJCAWJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazol-4-yl)-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• Synonyms: (1-benzyl-1H-pyrazol-4-yl)[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.53063846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5731901
• LogD (pH = 7.4): -0.5776348
• Log P: -0.54564416
• Molar Refractivity: 119.7739 cm^3
• Polarizability: 42.062115 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -6.09
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7