N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 696399
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(non1)ccc(c2)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O2/c25-20(21-13-16-6-9-18-19(12-16)23-26-22-18)17-7-4-15(5-8-17)14-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13-14H2,(H,21,25)
• InChIKey: WXJHXUZEPBSKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.07824 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.863192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2601942
• LogD (pH = 7.4): 1.356664
• Log P: 2.913821
• Molar Refractivity: 101.4072 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.27