[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase ID: 340107
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c12c(non1)ccc(c2)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H27N3O2/c26-17-22(10-4-7-18-5-2-1-3-6-18)11-13-25(14-12-22)16-19-8-9-20-21(15-19)24-27-23-20/h1-3,5-6,8-9,15,26H,4,7,10-14,16-17H2
• InChIKey: OAQNPOQWZRBOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9735952
• LogD (pH = 7.4): 2.7156248
• Log P: 3.8888364
• Molar Refractivity: 107.5159 cm^3
• Polarizability: 42.33695 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.31
• LOG S: -3.65
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 7