5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 442053
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26ClN3O2/c19-16-9-14(10-20-18(16)24)17(23)21-15-7-4-8-22(12-15)11-13-5-2-1-3-6-13/h9-10,13,15H,1-8,11-12H2,(H,20,24)(H,21,23)
• InChIKey: KCBRZDWJFDKHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.984723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.199978
• LogD (pH = 7.4): 0.21848501
• Log P: 1.4824619
• Molar Refractivity: 96.53 cm^3
• Polarizability: 37.01396 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.18
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4