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

• ChemBase ID: 680825
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c12c(CN3CC(CCC(=O)NCc4c(cc(cc4)OC)OC)CCC3)cccc1non2
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C24H30N4O4/c1-30-20-10-9-18(22(13-20)31-2)14-25-23(29)11-8-17-5-4-12-28(15-17)16-19-6-3-7-21-24(19)27-32-26-21/h3,6-7,9-10,13,17H,4-5,8,11-12,14-16H2,1-2H3,(H,25,29)
• InChIKey: NYXZAQJNSVEDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.433906
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2351694
• LogD (pH = 7.4): 1.4270275
• Log P: 2.8747637
• Molar Refractivity: 122.4164 cm^3
• Polarizability: 48.01609 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 3.57
• LOG S: -3.31