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

• ChemBase ID: 361841
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)OC)OC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C22H30N4O4/c1-22(2,3)21(28)24-19-8-11-23-26(19)15-9-12-25(13-10-15)20(27)17-14-16(29-4)6-7-18(17)30-5/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H,24,28)
• InChIKey: DXSWFRHEBWMGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3201022
• LogD (pH = 7.4): 2.3201747
• Log P: 2.3201761
• Molar Refractivity: 126.0993 cm^3
• Polarizability: 43.514328 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -5.47
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4