N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 352532
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: N1(C/C(=C/c2occc2)/C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C25H34N2O4/c1-19(14-23-7-5-13-31-23)17-27-12-4-6-20(18-27)8-11-25(28)26-16-21-9-10-22(29-2)15-24(21)30-3/h5,7,9-10,13-15,20H,4,6,8,11-12,16-18H2,1-3H3,(H,26,28)/b19-14+
• InChIKey: OWNUHMTZOAKPJX-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.487871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65291506
• LogD (pH = 7.4): 2.4186826
• Log P: 3.4382648
• Molar Refractivity: 123.3311 cm^3
• Polarizability: 47.599293 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -4.28
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8