3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 537637
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c12c(non1)ccc(c2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C24H30N4O4/c1-30-20-8-7-19(23(13-20)31-2)14-25-24(29)10-6-17-4-3-11-28(15-17)16-18-5-9-21-22(12-18)27-32-26-21/h5,7-9,12-13,17H,3-4,6,10-11,14-16H2,1-2H3,(H,25,29)
• InChIKey: GMVZKVCEJQZJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395871
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.067604035
• LogD (pH = 7.4): 1.6670312
• Log P: 2.8747637
• Molar Refractivity: 122.4164 cm^3
• Polarizability: 48.014996 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.57
• LOG S: -3.35
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7