[4-(2-phenylethyl)-1-(quinoxalin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 702648
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n1c(N2CCC(CC2)(CCc2ccccc2)CO)cnc2c1cccc2
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H25N3O/c26-17-22(11-10-18-6-2-1-3-7-18)12-14-25(15-13-22)21-16-23-19-8-4-5-9-20(19)24-21/h1-9,16,26H,10-15,17H2
• InChIKey: YUZWNOFFBDVEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-1-(quinoxalin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenylethyl)-1-(quinoxalin-2-yl)piperidin-4-yl]methanol
• Synonyms: [4-(2-phenylethyl)-1-quinoxalin-2-ylpiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1051655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1802907
• LogD (pH = 7.4): 4.181171
• Log P: 4.1811824
• Molar Refractivity: 104.4299 cm^3
• Polarizability: 41.382244 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.41
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5