2-(2,4-dichlorophenoxy)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 335199
• Molecular Formular: C18H18Cl2N2O2
• Molecular Mass: 365.25372
• Monoisotopic Mass: 364.07453319
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C(c2ncccc2)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C18H18Cl2N2O2/c19-13-7-8-17(14(20)11-13)24-12-18(23)22-10-4-2-6-16(22)15-5-1-3-9-21-15/h1,3,5,7-9,11,16H,2,4,6,10,12H2
• InChIKey: QVOKWUBDSOROQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{1-[(2,4-dichlorophenoxy)acetyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.495028
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7783794
• LogD (pH = 7.4): 3.7924688
• Log P: 3.7926517
• Molar Refractivity: 93.6518 cm^3
• Polarizability: 36.849106 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.49
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4