5-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 693073
• Molecular Formular: C22H26ClN5O
• Molecular Mass: 411.92774
• Monoisotopic Mass: 411.18258816
• SMILES: c12c(non1)ccc(c2)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H26ClN5O/c23-18-3-1-4-19(14-18)27-9-11-28(12-10-27)20-5-2-8-26(16-20)15-17-6-7-21-22(13-17)25-29-24-21/h1,3-4,6-7,13-14,20H,2,5,8-12,15-16H2
• InChIKey: YFPTWHYSRQMSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 5-({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): 0.8728722
• LogD (pH = 7.4): 2.640818
• Log P: 4.091159
• Molar Refractivity: 117.2612 cm^3
• Polarizability: 45.57586 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: -2.85
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4