4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzamide

• ChemBase ID: 576650
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)c2cnc(c3ccc(C(=O)N)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)12-21(27)19-4-3-11-26(14-19)23(29)18-9-10-20(25-13-18)16-5-7-17(8-6-16)22(24)28/h5-10,13,15,19H,3-4,11-12,14H2,1-2H3,(H2,24,28)
• InChIKey: XYIPHEAGCQCAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzamide
• IUPAC Traditional name: 4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzamide
• Synonyms: 4-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9270627
• LogD (pH = 7.4): 2.9280367
• Log P: 2.928049
• Molar Refractivity: 112.171 cm^3
• Polarizability: 43.802578 Å^3
• Polar Surface Area: 93.36 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: 1.05
• LOG S: -2.96
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6