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

• ChemBase ID: 406968
• Molecular Formular: C29H34ClN3O3
• Molecular Mass: 508.05156
• Monoisotopic Mass: 507.22886964
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1occc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccco1
• InChI: InChI=1S/C29H34ClN3O3/c30-24-7-4-9-26(21-24)32-16-14-31(15-17-32)22-23-6-3-10-27(20-23)35-19-12-25-8-1-2-13-33(25)29(34)28-11-5-18-36-28/h3-7,9-11,18,20-21,25H,1-2,8,12-17,19,22H2
• InChIKey: SJNHBJOHQKCUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1099973
• LogD (pH = 7.4): 4.7956867
• Log P: 5.2293086
• Molar Refractivity: 144.4466 cm^3
• Polarizability: 55.065983 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.43
• LOG S: -6.3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 8