1-(2-{[(2,3-dichloro-4-methylphenyl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase ID: 404032
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(Cc1ccc(c(c1Cl)Cl)C)CCN1CCCCC1=O
• InChI: InChI=1S/C16H22Cl2N2O/c1-12-6-7-13(16(18)15(12)17)11-19(2)9-10-20-8-4-3-5-14(20)21/h6-7H,3-5,8-11H2,1-2H3
• InChIKey: XFPGFOHINVBUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2,3-dichloro-4-methylphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{[(2,3-dichloro-4-methylphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• Synonyms: 1-{2-[(2,3-dichloro-4-methylbenzyl)(methyl)amino]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.141773
• LogD (pH = 7.4): 3.4344883
• Log P: 3.553264
• Molar Refractivity: 89.0381 cm^3
• Polarizability: 34.444855 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.86
• LOG S: -4.9
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5