2-chloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]pyridine-4-carboxamide

• ChemBase ID: 481630
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: C(=O)(NC(CC1=CCCN(C1)C)C)c1cc(ncc1)Cl
• Canonical SMILES: CN1CCC=C(C1)CC(NC(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C15H20ClN3O/c1-11(8-12-4-3-7-19(2)10-12)18-15(20)13-5-6-17-14(16)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: CQIXLMKHATUZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propan-2-yl]pyridine-4-carboxamide
• Synonyms: 2-chloro-N-[1-methyl-2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4115099
• LogD (pH = 7.4): 0.2642523
• Log P: 1.6750364
• Molar Refractivity: 83.8042 cm^3
• Polarizability: 31.327902 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4