N-(1-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-fluorobenzamide

• ChemBase ID: 436463
• Molecular Formular: C24H27FN4O3
• Molecular Mass: 438.4945832
• Monoisotopic Mass: 438.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)OC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O3/c1-31-21-7-6-18(22(15-21)32-2)16-28-12-9-20(10-13-28)29-23(8-11-26-29)27-24(30)17-4-3-5-19(25)14-17/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: MBAUGLOLKOHNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5500824
• Log P: 3.1609204
• Molar Refractivity: 132.9547 cm^3
• Polarizability: 45.8123 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.071175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8020885

供应商提供(Chembridge)

• Log P: 3.19
• LOG S: -5.13
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1