1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 544726
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(noc1CN1C(c2n(ccn2)C)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3/c1-23-9-7-20-19(23)14-4-2-3-8-24(14)11-17-21-18(22-27-17)13-5-6-15-16(10-13)26-12-25-15/h5-7,9-10,14H,2-4,8,11-12H2,1H3
• InChIKey: ONZQNLLPZSWGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1129127
• LogD (pH = 7.4): 2.8491874
• Log P: 2.8763533
• Molar Refractivity: 109.4002 cm^3
• Polarizability: 38.211502 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.88
• LOG S: -2.24
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 4