1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase ID: 642204
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: n1c(noc1C)C1CN(Cc2c(c(cc(c2)Cl)OC)OC)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)c2noc(n2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-11-19-17(20-24-11)12-5-4-6-21(9-12)10-13-7-14(18)8-15(22-2)16(13)23-3/h7-8,12H,4-6,9-10H2,1-3H3
• InChIKey: ZSJNQZZJFYJAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4922951
• LogD (pH = 7.4): 2.842249
• Log P: 2.9816253
• Molar Refractivity: 93.6553 cm^3
• Polarizability: 35.510406 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -2.94
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5