1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxane-4-carbonyl)piperazine

• ChemBase ID: 584595
• Molecular Formular: C19H27ClN2O3
• Molecular Mass: 366.88228
• Monoisotopic Mass: 366.17102041
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-15-14-17(20)2-3-18(15)25-13-10-21-6-8-22(9-7-21)19(23)16-4-11-24-12-5-16/h2-3,14,16H,4-13H2,1H3
• InChIKey: RDMDJHFUTURACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxane-4-carbonyl)piperazine
• IUPAC Traditional name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(oxane-4-carbonyl)piperazine
• Synonyms: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3530012
• LogD (pH = 7.4): 2.3882291
• Log P: 2.4467049
• Molar Refractivity: 99.4583 cm^3
• Polarizability: 38.71396 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.21
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5