N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 749395
• Molecular Formular: C16H24ClN3O
• Molecular Mass: 309.83426
• Monoisotopic Mass: 309.16079008
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C16H24ClN3O/c1-19-10-4-3-5-14(19)7-9-16(21)20(2)12-13-6-8-15(17)18-11-13/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3
• InChIKey: YJIMSPXMPVIVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2802047
• LogD (pH = 7.4): 0.084288105
• Log P: 2.075392
• Molar Refractivity: 87.2767 cm^3
• Polarizability: 33.618256 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.8
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5