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

• ChemBase ID: 409356
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: N1(CCC(CC1)CCC(=O)NCCOC)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C22H36N2O3/c1-18(4-5-19-6-9-21(27-3)10-7-19)24-15-12-20(13-16-24)8-11-22(25)23-14-17-26-2/h6-7,9-10,18,20H,4-5,8,11-17H2,1-3H3,(H,23,25)
• InChIKey: UVLPASZKBYOJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl}propanamide
• Synonyms: N-(2-methoxyethyl)-3-{1-[3-(4-methoxyphenyl)-1-methylpropyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.04339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48015198
• LogD (pH = 7.4): 0.40215954
• Log P: 2.982815
• Molar Refractivity: 110.1591 cm^3
• Polarizability: 43.090946 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.39
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9