N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 838716
• Molecular Formular: C24H31ClN2O3
• Molecular Mass: 430.96754
• Monoisotopic Mass: 430.20232054
• SMILES: c1(NC(=O)CCC2CN(Cc3c(OCC)cccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H31ClN2O3/c1-3-30-22-9-5-4-8-19(22)17-27-14-6-7-18(16-27)10-13-24(28)26-21-15-20(25)11-12-23(21)29-2/h4-5,8-9,11-12,15,18H,3,6-7,10,13-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: FGFHQTRMJQCAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-ethoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8821194
• LogD (pH = 7.4): 3.6286936
• Log P: 4.778689
• Molar Refractivity: 122.8388 cm^3
• Polarizability: 47.22371 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.0
• LOG S: -5.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6