ethyl 4-[2-chloro-5-(1H-pyrazol-1-yl)benzamido]piperidine-1-carboxylate

• ChemBase ID: 604402
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C18H21ClN4O3/c1-2-26-18(25)22-10-6-13(7-11-22)21-17(24)15-12-14(4-5-16(15)19)23-9-3-8-20-23/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,21,24)
• InChIKey: XBHGCKBCXPTTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-chloro-5-(1H-pyrazol-1-yl)benzamido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-chloro-5-(pyrazol-1-yl)benzamido]piperidine-1-carboxylate
• Synonyms: ethyl 4-{[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9671677
• LogD (pH = 7.4): 1.967224
• Log P: 1.967225
• Molar Refractivity: 99.2941 cm^3
• Polarizability: 38.064545 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.28
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5