N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase ID: 587176
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-2-5-16(21-11-13)18(25)6-8-23(9-7-18)17(24)22-15-4-3-14(10-19)20-12-15/h2-5,11-12,25H,6-9H2,1H3,(H,22,24)
• InChIKey: ZALNVECBXXQFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• Synonyms: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.8783459
• LogD (pH = 7.4): 0.9951942
• Log P: 0.9969376
• Molar Refractivity: 93.3226 cm^3
• Polarizability: 35.01608 Å^3
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.001107
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 102.14 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2