1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase ID: 852938
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: n1c2c(cc(C3(CCN(C/C(=C/c4occc4)/C)CC3)O)cc2)ccc1C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H26N2O2/c1-17(14-21-4-3-13-27-21)16-25-11-9-23(26,10-12-25)20-7-8-22-19(15-20)6-5-18(2)24-22/h3-8,13-15,26H,9-12,16H2,1-2H3/b17-14+
• InChIKey: ZVUDNRYVQSNCAO-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• Synonyms: 1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45615256
• LogD (pH = 7.4): 2.320114
• Log P: 3.0834925
• Molar Refractivity: 108.3315 cm^3
• Polarizability: 43.032017 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.78
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4