1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 442106
• Molecular Formular: C22H30N4O5
• Molecular Mass: 430.4974
• Monoisotopic Mass: 430.22162008
• SMILES: c1(nc(on1)CN1CCC(CN2C(=O)CCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H30N4O5/c1-28-17-7-6-16(20(29-2)21(17)30-3)22-23-18(31-24-22)14-25-11-8-15(9-12-25)13-26-10-4-5-19(26)27/h6-7,15H,4-5,8-14H2,1-3H3
• InChIKey: JBALGYBMBOZWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.109306544
• LogD (pH = 7.4): 1.3946414
• Log P: 1.6156652
• Molar Refractivity: 126.7801 cm^3
• Polarizability: 44.84675 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.38
• LOG S: -1.11
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 5