[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 749549
• Molecular Formular: C25H34N2O
• Molecular Mass: 378.55026
• Monoisotopic Mass: 378.26711372
• SMILES: N1(CCC(CN(CCc2ccccc2)C/C=C/c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C25H34N2O/c1-26-18-14-23(15-19-26)21-27(20-16-22-9-4-3-5-10-22)17-8-12-24-11-6-7-13-25(24)28-2/h3-13,23H,14-21H2,1-2H3/b12-8+
• InChIKey: LONLSYHWWRGIHW-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• Synonyms: (2E)-3-(2-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8430558
• LogD (pH = 7.4): 0.7875014
• Log P: 4.8674283
• Molar Refractivity: 121.0192 cm^3
• Polarizability: 46.71482 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.91
• LOG S: -4.03
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8