1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase ID: 783788
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(n(ccn1)C)CCC1N(C/C=C/c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C21H29N3O/c1-23-17-14-22-21(23)13-10-19-7-3-4-15-24(19)16-5-6-18-8-11-20(25-2)12-9-18/h5-6,8-9,11-12,14,17,19H,3-4,7,10,13,15-16H2,1-2H3/b6-5+
• InChIKey: CITLRPNRMJCOIU-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• Synonyms: 1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21243308
• LogD (pH = 7.4): 1.9977815
• Log P: 3.7055397
• Molar Refractivity: 104.4402 cm^3
• Polarizability: 40.005753 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -3.5
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7