4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase ID: 511563
• Molecular Formular: C18H29ClN2O2
• Molecular Mass: 340.88806
• Monoisotopic Mass: 340.19175586
• SMILES: N1(C(CN(Cc2c(cc(c(c2)Cl)OC)OC)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C18H29ClN2O2/c1-6-15-12-20(7-8-21(15)13(2)3)11-14-9-16(19)18(23-5)10-17(14)22-4/h9-10,13,15H,6-8,11-12H2,1-5H3
• InChIKey: QTZVNEJTGUPMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-2-ethyl-1-isopropylpiperazine
• Synonyms: 4-(5-chloro-2,4-dimethoxybenzyl)-2-ethyl-1-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51714027
• LogD (pH = 7.4): 2.06404
• Log P: 3.7629447
• Molar Refractivity: 96.4922 cm^3
• Polarizability: 37.97633 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -3.38
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6