1-(2-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazine

• ChemBase ID: 628425
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: C1(C(=O)N2CCN(c3c(Cl)cccc3)CC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-21-12-16(6-7-16)15(20)19-10-8-18(9-11-19)14-5-3-2-4-13(14)17/h2-5H,6-12H2,1H3
• InChIKey: QVABDFYMPJRNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazine
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazine
• Synonyms: 1-(2-chlorophenyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4575107
• LogD (pH = 7.4): 2.457514
• Log P: 2.457514
• Molar Refractivity: 84.0388 cm^3
• Polarizability: 32.212452 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.9
• LOG S: -3.08
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4