N-[1-(pyridin-3-yl)propan-2-yl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 476906
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C26H28N4O3/c1-19(16-20-6-4-12-27-17-20)29-25(31)23-8-2-3-9-24(23)33-22-10-14-30(15-11-22)26(32)21-7-5-13-28-18-21/h2-9,12-13,17-19,22H,10-11,14-16H2,1H3,(H,29,31)
• InChIKey: QMGBPEHPKFTXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-3-yl)propan-2-yl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[1-(pyridin-3-yl)propan-2-yl]-2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[1-methyl-2-(3-pyridinyl)ethyl]-2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.240976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8966367
• LogD (pH = 7.4): 1.9907676
• Log P: 1.9921303
• Molar Refractivity: 126.3617 cm^3
• Polarizability: 48.067123 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -5.44
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7