ethyl 2-chloro-5-{[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 601911
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H21ClN4O3/c1-2-26-17(24)14-11-13(3-4-15(14)19)21-18(25)23-9-6-12(7-10-23)16-5-8-20-22-16/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,20,22)(H,21,25)
• InChIKey: UCKRALPATIJRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-{[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-[4-(1H-pyrazol-3-yl)piperidine-1-carbonylamino]benzoate
• Synonyms: ethyl 2-chloro-5-({[4-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9942575
• LogD (pH = 7.4): 2.9943466
• Log P: 2.9943488
• Molar Refractivity: 101.0449 cm^3
• Polarizability: 37.593708 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: 3.01
• LOG S: -4.52
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5