(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase ID: 324704
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: c1(n(cnc1)CCOC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C16H27N3O2/c1-3-5-16(13-20)6-4-7-18(12-16)11-15-10-17-14-19(15)8-9-21-2/h3,10,14,20H,1,4-9,11-13H2,2H3
• InChIKey: FXYIYCKBCSGCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• Synonyms: (3-allyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5627877
• LogD (pH = 7.4): 0.045535848
• Log P: 0.79059225
• Molar Refractivity: 85.4057 cm^3
• Polarizability: 32.865604 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -0.45
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8