methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase ID: 654104
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(NCC(=O)OC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-28-22(26)17-24-23(27)19-7-9-20(10-8-19)29-21-12-15-25(16-13-21)14-11-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,24,27)
• InChIKey: MWDLAMKAEZGBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• Synonyms: methyl N-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5602084
• LogD (pH = 7.4): 1.0995351
• Log P: 2.5537088
• Molar Refractivity: 112.1687 cm^3
• Polarizability: 43.331318 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.96
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8