3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-1-(4-benzylpiperazin-1-yl)propan-1-one

• ChemBase ID: 546580
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c12c(CN3CC(CCC(=O)N4CCN(Cc5ccccc5)CC4)CCC3)cccc1non2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C26H33N5O2/c32-25(31-16-14-29(15-17-31)18-21-6-2-1-3-7-21)12-11-22-8-5-13-30(19-22)20-23-9-4-10-24-26(23)28-33-27-24/h1-4,6-7,9-10,22H,5,8,11-20H2
• InChIKey: GVOUYCIGQFWZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-1-(4-benzylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-1-(4-benzylpiperazin-1-yl)propan-1-one
• Synonyms: 4-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4618499
• LogD (pH = 7.4): 1.6341993
• Log P: 3.260902
• Molar Refractivity: 130.4368 cm^3
• Polarizability: 51.1579 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.08
• LOG S: -1.88
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7