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

• ChemBase ID: 455062
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c12c(non1)ccc(c2)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)non2)CCCN1CCCCC1
• InChI: InChI=1S/C16H22N4O2/c21-16(5-4-10-20-8-2-1-3-9-20)17-12-13-6-7-14-15(11-13)19-22-18-14/h6-7,11H,1-5,8-10,12H2,(H,17,21)
• InChIKey: PTEWFXYRYQVKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8501472
• LogD (pH = 7.4): -0.5663694
• Log P: 1.5354221
• Molar Refractivity: 85.0774 cm^3
• Polarizability: 33.387024 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: 1.85
• LOG S: -2.98
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6