{1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 862137
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2ccccc2nc1C)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-19-23(26-22-11-6-5-10-21(22)25-19)16-27-15-7-13-24(17-27,18-28)14-12-20-8-3-2-4-9-20/h2-6,8-11,28H,7,12-18H2,1H3
• InChIKey: CZEWECHOFUFVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3-methylquinoxalin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(3-methyl-2-quinoxalinyl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4364288
• LogD (pH = 7.4): 3.1831973
• Log P: 3.7888272
• Molar Refractivity: 112.1458 cm^3
• Polarizability: 45.399593 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -4.25
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6