1-[(3-chlorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine

• ChemBase ID: 689864
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c1-23-14-18(6-3-7-18)17(22)21-10-8-20(9-11-21)13-15-4-2-5-16(19)12-15/h2,4-5,12H,3,6-11,13-14H2,1H3
• InChIKey: UOAPTAJBKOVECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0617895
• LogD (pH = 7.4): 2.715553
• Log P: 2.7354357
• Molar Refractivity: 92.7539 cm^3
• Polarizability: 36.259754 Å^3
• Polar Surface Area: 32.78 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: 2.33
• LOG S: -3.65
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5