N-({1-[(6-chloropyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)butanamide

• ChemBase ID: 403246
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: N1(CC(=CCC1)CNC(=O)CCC)Cc1nc(Cl)ccc1
• Canonical SMILES: CCCC(=O)NCC1=CCCN(C1)Cc1cccc(n1)Cl
• InChI: InChI=1S/C16H22ClN3O/c1-2-5-16(21)18-10-13-6-4-9-20(11-13)12-14-7-3-8-15(17)19-14/h3,6-8H,2,4-5,9-12H2,1H3,(H,18,21)
• InChIKey: MRVUQXHHTLRYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloropyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)butanamide
• IUPAC Traditional name: N-({1-[(6-chloropyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)butanamide
• Synonyms: N-({1-[(6-chloropyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.317085
• LogD (pH = 7.4): 2.0420983
• Log P: 2.0666752
• Molar Refractivity: 87.2782 cm^3
• Polarizability: 33.376892 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6