[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 542352
• Molecular Formular: C21H22F3N3O2
• Molecular Mass: 405.4134896
• Monoisotopic Mass: 405.16641162
• SMILES: c12c(non1)ccc(c2)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)non2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O2/c22-21(23,24)17-3-1-2-15(10-17)12-20(14-28)6-8-27(9-7-20)13-16-4-5-18-19(11-16)26-29-25-18/h1-5,10-11,28H,6-9,12-14H2
• InChIKey: ZOAUMHPWSHGDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9752792
• LogD (pH = 7.4): 2.7205145
• Log P: 3.8775475
• Molar Refractivity: 104.2876 cm^3
• Polarizability: 39.620018 Å^3
• Polar Surface Area: 62.39 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: 4.14
• LOG S: -3.71
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5