2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 447468
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c12c(CN3CC(N(CC3)C3CCN(CC3)C(C)C)CCO)cccc1non2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc2c1non2
• InChI: InChI=1S/C21H33N5O2/c1-16(2)25-9-6-18(7-10-25)26-12-11-24(15-19(26)8-13-27)14-17-4-3-5-20-21(17)23-28-22-20/h3-5,16,18-19,27H,6-15H2,1-2H3
• InChIKey: KPSAPMDGPHMJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.441099
• LogD (pH = 7.4): -1.4421952
• Log P: 1.3415987
• Molar Refractivity: 112.174 cm^3
• Polarizability: 44.337696 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.51
• LOG S: -0.22
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 5