3-(1H-imidazol-1-ylmethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 501976
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: n1cn(cc1)CC1CN(C/C(=C/c2ccccc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H25N3/c1-17(12-18-6-3-2-4-7-18)13-21-10-5-8-19(14-21)15-22-11-9-20-16-22/h2-4,6-7,9,11-12,16,19H,5,8,10,13-15H2,1H3/b17-12+
• InChIKey: WLURVHJZCYHWKC-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4097371
• LogD (pH = 7.4): 1.392481
• Log P: 3.1851654
• Molar Refractivity: 93.293 cm^3
• Polarizability: 35.752403 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -3.56
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5