(2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 602399
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC(C2)N(Cc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C24H30N2O3/c1-25(17-20-8-5-4-6-9-20)21-10-7-15-26(18-21)24(27)14-12-19-11-13-22(28-2)23(16-19)29-3/h4-6,8-9,11-14,16,21H,7,10,15,17-18H2,1-3H3/b14-12+
• InChIKey: OUQBNBMRJVZTID-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: N-benzyl-1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6154529
• LogD (pH = 7.4): 2.3077438
• Log P: 3.6698353
• Molar Refractivity: 117.4448 cm^3
• Polarizability: 45.218746 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -3.41
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5