4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 367008
• Molecular Formular: C22H26ClN5O
• Molecular Mass: 411.92774
• Monoisotopic Mass: 411.18258816
• SMILES: c12c(CN3CC(N4CCN(c5cc(Cl)ccc5)CC4)CCC3)cccc1non2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H26ClN5O/c23-18-5-2-6-19(14-18)27-10-12-28(13-11-27)20-7-3-9-26(16-20)15-17-4-1-8-21-22(17)25-29-24-21/h1-2,4-6,8,14,20H,3,7,9-13,15-16H2
• InChIKey: LDVQILHGXQPLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.72993135
• LogD (pH = 7.4): 2.4401946
• Log P: 4.091159
• Molar Refractivity: 117.2612 cm^3
• Polarizability: 45.57697 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -2.71
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4