1-(2-{[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase ID: 463042
• Molecular Formular: C14H19Cl2N3O
• Molecular Mass: 316.22616
• Monoisotopic Mass: 315.0905176
• SMILES: c1(CN(CCN2C(=O)CCCC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CCN1CCCCC1=O
• InChI: InChI=1S/C14H19Cl2N3O/c1-18(6-7-19-5-3-2-4-14(19)20)10-11-12(15)8-17-9-13(11)16/h8-9H,2-7,10H2,1H3
• InChIKey: MMOYMMMBDIYPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• Synonyms: 1-{2-[[(3,5-dichloropyridin-4-yl)methyl](methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3680582
• LogD (pH = 7.4): 1.8121912
• Log P: 1.82217
• Molar Refractivity: 81.84 cm^3
• Polarizability: 31.8234 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: 2.54
• LOG S: -3.67
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5