ethyl 4-[3-(1H-pyrazol-4-yl)benzamido]piperidine-1-carboxylate

• ChemBase ID: 567902
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(c3c[nH]nc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-18(24)22-8-6-16(7-9-22)21-17(23)14-5-3-4-13(10-14)15-11-19-20-12-15/h3-5,10-12,16H,2,6-9H2,1H3,(H,19,20)(H,21,23)
• InChIKey: VUXYBJYTQRDQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(1H-pyrazol-4-yl)benzamido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(1H-pyrazol-4-yl)benzamido]piperidine-1-carboxylate
• Synonyms: ethyl 4-{[3-(1H-pyrazol-4-yl)benzoyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2286881
• LogD (pH = 7.4): 1.22877
• Log P: 1.2287711
• Molar Refractivity: 94.9512 cm^3
• Polarizability: 36.82256 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.02
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5