ethyl 1-[2-(4-benzamido-1H-pyrazol-1-yl)acetyl]piperidine-2-carboxylate

• ChemBase ID: 478667
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2ccccc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O4/c1-2-28-20(27)17-10-6-7-11-24(17)18(25)14-23-13-16(12-21-23)22-19(26)15-8-4-3-5-9-15/h3-5,8-9,12-13,17H,2,6-7,10-11,14H2,1H3,(H,22,26)
• InChIKey: PWUNYHFJGRVZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(4-benzamido-1H-pyrazol-1-yl)acetyl]piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(4-benzamidopyrazol-1-yl)acetyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-{[4-(benzoylamino)-1H-pyrazol-1-yl]acetyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6543744
• LogD (pH = 7.4): 1.654391
• Log P: 1.6543913
• Molar Refractivity: 115.6847 cm^3
• Polarizability: 39.449314 Å^3
• Polar Surface Area: 93.53 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: 2.63
• LOG S: -5.03
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5