N-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 586605
• Molecular Formular: C20H24ClFN4O2
• Molecular Mass: 406.8815632
• Monoisotopic Mass: 406.15718193
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(cc2)Cl)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24ClFN4O2/c1-20(2,3)19(28)24-17-6-9-23-26(17)14-7-10-25(11-8-14)18(27)15-5-4-13(21)12-16(15)22/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,24,28)
• InChIKey: OXIGCDZPZDVSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(4-chloro-2-fluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3821914
• LogD (pH = 7.4): 3.382264
• Log P: 3.382265
• Molar Refractivity: 118.1941 cm^3
• Polarizability: 40.070408 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -6.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4