N-(2-methoxyethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 687572
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(Cc2cc(Oc3ccccc3)ccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-28-17-14-25-24(27)11-10-20-12-15-26(16-13-20)19-21-6-5-9-23(18-21)29-22-7-3-2-4-8-22/h2-9,18,20H,10-17,19H2,1H3,(H,25,27)
• InChIKey: UMHZMQXIVJXVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2-methoxyethyl)-3-[1-(3-phenoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.82067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37586677
• LogD (pH = 7.4): 2.0348725
• Log P: 3.4909685
• Molar Refractivity: 116.1619 cm^3
• Polarizability: 45.456688 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: 4.31
• LOG S: -3.98
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9