1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 766104
• Molecular Formular: C30H36ClN3O2S
• Molecular Mass: 538.14374
• Monoisotopic Mass: 537.22167609
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)Cc1sccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C30H36ClN3O2S/c31-25-7-4-9-27(21-25)33-16-14-32(15-17-33)23-24-6-3-10-28(20-24)36-18-12-26-8-1-2-13-34(26)30(35)22-29-11-5-19-37-29/h3-7,9-11,19-21,26H,1-2,8,12-18,22-23H2
• InChIKey: OBWIGMITJPMZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• Synonyms: 1-(3-chlorophenyl)-4-(3-{2-[1-(2-thienylacetyl)-2-piperidinyl]ethoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9427974
• LogD (pH = 7.4): 5.628487
• Log P: 6.062109
• Molar Refractivity: 152.997 cm^3
• Polarizability: 58.90083 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.93
• LOG S: -7.24
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9