1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 501388
• Molecular Formular: C29H35ClN4O3
• Molecular Mass: 523.0662
• Monoisotopic Mass: 522.23976868
• SMILES: c1(CC(=O)N2CCC(CC2)Oc2ccc(CN3CCN(c4cc(Cl)ccc4)CC3)cc2)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C29H35ClN4O3/c1-21-28(22(2)37-31-21)19-29(35)34-12-10-27(11-13-34)36-26-8-6-23(7-9-26)20-32-14-16-33(17-15-32)25-5-3-4-24(30)18-25/h3-9,18,27H,10-17,19-20H2,1-2H3
• InChIKey: CHIGMHCWNZAKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 1-(3-chlorophenyl)-4-[4-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}oxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7396541
• LogD (pH = 7.4): 3.4332073
• Log P: 3.882773
• Molar Refractivity: 148.0447 cm^3
• Polarizability: 56.0817 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -5.74
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 7