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

• ChemBase ID: 471925
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(CC)C)cc1)c1cnccc1
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-16(2)24-21(26)17-6-8-19(9-7-17)28-20-10-13-25(14-11-20)22(27)18-5-4-12-23-15-18/h4-9,12,15-16,20H,3,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: NKVULIYHZKBFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1609125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0710528
• LogD (pH = 7.4): 2.075936
• Log P: 2.0759988
• Molar Refractivity: 108.4236 cm^3
• Polarizability: 41.21392 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -5.18
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5