3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 683922
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-3-29-23-17-20(9-11-22(23)28-2)18-26-15-13-19(14-16-26)10-12-24(27)25-21-7-5-4-6-8-21/h4-9,11,17,19H,3,10,12-16,18H2,1-2H3,(H,25,27)
• InChIKey: WWZZFZIMYZRPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-[1-(3-ethoxy-4-methoxybenzyl)-4-piperidinyl]-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.372627 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.203859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1619812
• LogD (pH = 7.4): 2.8988018
• Log P: 4.0966907
• Molar Refractivity: 118.111 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -4.83