{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 837945
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: N1(CC(CO)(CCC1)CCOC)C/C(=C/c1occc1)/C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C17H27NO3/c1-15(11-16-5-3-9-21-16)12-18-8-4-6-17(13-18,14-19)7-10-20-2/h3,5,9,11,19H,4,6-8,10,12-14H2,1-2H3/b15-11+
• InChIKey: SZVUSFJAWLBUAG-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8579417
• LogD (pH = 7.4): 0.91614187
• Log P: 1.7917514
• Molar Refractivity: 85.6595 cm^3
• Polarizability: 33.07498 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -2.44
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 7