4-(1H-imidazol-1-ylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-ol

• ChemBase ID: 692908
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1cn(cc1)CC1(CCN(CC1)C/C=C/c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-6-4-17(5-7-18)3-2-11-21-12-8-19(23,9-13-21)15-22-14-10-20-16-22/h2-7,10,14,16,23H,8-9,11-13,15H2,1H3/b3-2+
• InChIKey: JFXDOGQAVUBLQN-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4320629
• LogD (pH = 7.4): 0.6613857
• Log P: 1.5156422
• Molar Refractivity: 96.9369 cm^3
• Polarizability: 36.99738 Å^3
• Polar Surface Area: 50.52 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: 1.43
• LOG S: -1.8
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6