5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 465487
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)cc2c(non2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c24-20(17-8-9-18-19(14-17)22-25-21-18)23-12-10-16(11-13-23)7-6-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2
• InChIKey: FJGZCQNOBOJQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7815874
• LogD (pH = 7.4): 3.7815874
• Log P: 3.7815874
• Molar Refractivity: 96.9942 cm^3
• Polarizability: 37.48814 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.49
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4