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

• ChemBase ID: 576842
• Molecular Formular: C29H34ClN3O3
• Molecular Mass: 508.05156
• Monoisotopic Mass: 507.22886964
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1cocc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccoc1
• InChI: InChI=1S/C29H34ClN3O3/c30-25-6-4-8-27(20-25)32-15-13-31(14-16-32)21-23-5-3-9-28(19-23)36-18-11-26-7-1-2-12-33(26)29(34)24-10-17-35-22-24/h3-6,8-10,17,19-20,22,26H,1-2,7,11-16,18,21H2
• InChIKey: SJXUKKKNTMTKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 55.06254 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1899962
• LogD (pH = 7.4): 4.8756857
• Log P: 5.3093076
• Molar Refractivity: 144.5691 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 5.43
• LOG S: -5.64