N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide

• ChemBase ID: 511361
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1CCC(N(C(=O)CC)c2ccccc2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C21H23N5O2/c1-2-20(27)26(18-6-4-3-5-7-18)19-10-12-25(13-11-19)21(28)24-17-9-8-16(14-22)23-15-17/h3-9,15,19H,2,10-13H2,1H3,(H,24,28)
• InChIKey: FDHKCFQXESZQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-4-(N-phenylpropanamido)piperidine-1-carboxamide
• Synonyms: N-(6-cyanopyridin-3-yl)-4-[phenyl(propionyl)amino]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9612298
• LogD (pH = 7.4): 1.9612217
• Log P: 1.9612316
• Molar Refractivity: 106.7106 cm^3
• Polarizability: 40.241905 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.82
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4