2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase ID: 433470
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN4O/c1-20-18(24)14-21-7-3-6-17(13-21)23-10-8-22(9-11-23)16-5-2-4-15(19)12-16/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: ZJTSRKBDRYYLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• Synonyms: 2-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.91383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7420444
• LogD (pH = 7.4): 1.0597594
• Log P: 1.9113797
• Molar Refractivity: 99.3753 cm^3
• Polarizability: 38.235138 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.78
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4