1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-chlorophenoxy)ethan-1-one

• ChemBase ID: 716073
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)COc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c1-23(14-17-8-3-2-4-9-17)18-10-7-13-24(15-18)21(25)16-26-20-12-6-5-11-19(20)22/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3
• InChIKey: NQHFNHYUVJAWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-chlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(2-chlorophenoxy)ethanone
• Synonyms: N-benzyl-1-[(2-chlorophenoxy)acetyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569815
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69204366
• LogD (pH = 7.4): 2.3842056
• Log P: 3.7466943
• Molar Refractivity: 104.8691 cm^3
• Polarizability: 41.058758 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.73
• LOG S: -2.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6