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

• ChemBase ID: 736856
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H26N4O2/c1-16-3-2-4-19(13-16)23-22(27)8-6-17-9-11-26(12-10-17)15-18-5-7-20-21(14-18)25-28-24-20/h2-5,7,13-14,17H,6,8-12,15H2,1H3,(H,23,27)
• InChIKey: OBRJLQIVRRLESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84797204
• LogD (pH = 7.4): 2.5321674
• Log P: 3.9186695
• Molar Refractivity: 111.554 cm^3
• Polarizability: 42.901398 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -4.43
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6