N-[3-(1H-pyrazol-1-yl)propyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 537287
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCCCn3nccc3)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)NCCCn1cccn1
• InChI: InChI=1S/C24H27N5O3/c30-23(26-12-4-14-29-15-5-13-27-29)21-7-1-2-8-22(21)32-20-9-16-28(17-10-20)24(31)19-6-3-11-25-18-19/h1-3,5-8,11,13,15,18,20H,4,9-10,12,14,16-17H2,(H,26,30)
• InChIKey: ZJUDNTMOUYOUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)propyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)propyl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)propyl]-2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0645522
• LogD (pH = 7.4): 1.0695696
• Log P: 1.0696341
• Molar Refractivity: 132.59 cm^3
• Polarizability: 45.789185 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -5.67
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8