1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase ID: 613868
• Molecular Formular: C27H32ClN5O2S
• Molecular Mass: 526.09328
• Monoisotopic Mass: 525.19652397
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1nsnc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cnsn1
• InChI: InChI=1S/C27H32ClN5O2S/c28-22-6-4-8-24(18-22)32-14-12-31(13-15-32)20-21-5-3-9-25(17-21)35-16-10-23-7-1-2-11-33(23)27(34)26-19-29-36-30-26/h3-6,8-9,17-19,23H,1-2,7,10-16,20H2
• InChIKey: WCLFPFXYLSVFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• Synonyms: 1-(3-chlorophenyl)-4-(3-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8180525
• LogD (pH = 7.4): 4.503742
• Log P: 4.937364
• Molar Refractivity: 146.4599 cm^3
• Polarizability: 55.17059 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.37
• LOG S: -5.55
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8