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

• ChemBase ID: 381302
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12c(CN3CCC(CCC(=O)NCC4OCCC4)CC3)cccc1non2
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H28N4O3/c25-19(21-13-17-4-2-12-26-17)7-6-15-8-10-24(11-9-15)14-16-3-1-5-18-20(16)23-27-22-18/h1,3,5,15,17H,2,4,6-14H2,(H,21,25)
• InChIKey: GPVDUEBDFIAXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4130113
• LogD (pH = 7.4): 0.16253486
• Log P: 1.8062686
• Molar Refractivity: 103.2091 cm^3
• Polarizability: 40.720882 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -2.49
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7