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

• ChemBase ID: 665182
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(C/C=C/C(C)C)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C=C/C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)7-5-13-25-14-6-8-19(17-25)9-12-23(26)24-16-20-10-11-21(27-3)15-22(20)28-4/h5,7,10-11,15,18-19H,6,8-9,12-14,16-17H2,1-4H3,(H,24,26)/b7-5+
• InChIKey: OOXBZZCCWFNLJF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4885637
• LogD (pH = 7.4): 2.115599
• Log P: 3.6497407
• Molar Refractivity: 115.7128 cm^3
• Polarizability: 44.75236 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -4.24
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7