2,3-dimethoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 636342
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3ccccc3)/C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C25H32N2O3/c1-19(15-20-9-5-4-6-10-20)17-27-14-8-11-21(18-27)16-26-25(28)22-12-7-13-23(29-2)24(22)30-3/h4-7,9-10,12-13,15,21H,8,11,14,16-18H2,1-3H3,(H,26,28)/b19-15+
• InChIKey: FKLZDSCGQSNOKH-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2,3-dimethoxy-N-({1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7946187
• LogD (pH = 7.4): 2.491625
• Log P: 3.8389332
• Molar Refractivity: 122.343 cm^3
• Polarizability: 46.848026 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.91
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6