ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 494484
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(Cl)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-2-25-19(24)23-12-10-22(11-13-23)17-7-5-9-21(15-17)14-16-6-3-4-8-18(16)20/h3-4,6,8,17H,2,5,7,9-15H2,1H3
• InChIKey: SWGYNVJSQGFQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(2-chlorobenzyl)-3-piperidinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.2718793
• LogD (pH = 7.4): 2.0561595
• Log P: 3.0530093
• Molar Refractivity: 101.3293 cm^3
• Polarizability: 39.63128 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.43
• LOG S: -2.79
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4