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

• ChemBase ID: 590336
• Molecular Formular: C28H34ClN5O3
• Molecular Mass: 524.05426
• Monoisotopic Mass: 523.23501765
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)nonc1C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C28H34ClN5O3/c1-21-27(31-37-30-21)28(35)34-12-3-2-8-24(34)11-17-36-26-10-4-6-22(18-26)20-32-13-15-33(16-14-32)25-9-5-7-23(29)19-25/h4-7,9-10,18-19,24H,2-3,8,11-17,20H2,1H3
• InChIKey: LRWLSUFAOFEEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1558166
• LogD (pH = 7.4): 3.841506
• Log P: 4.275128
• Molar Refractivity: 146.6458 cm^3
• Polarizability: 55.104507 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.49
• LOG S: -5.39
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8