methyl (2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-2-phenylacetate

• ChemBase ID: 489322
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: N(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H28N2O5/c1-31-25(30)22(17-5-3-2-4-6-17)26-23(28)18-9-11-20(12-10-18)32-21-13-15-27(16-14-21)24(29)19-7-8-19/h2-6,9-12,19,21-22H,7-8,13-16H2,1H3,(H,26,28)/t22-/m0/s1
• InChIKey: BZEUANHDTBUZBS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-[(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.483694
• LogD (pH = 7.4): 2.4836943
• Log P: 2.4836943
• Molar Refractivity: 118.8294 cm^3
• Polarizability: 46.057964 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -5.76
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7