methyl (2S)-2-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate

• ChemBase ID: 680326
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(N[C@H](C(=O)OC)Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C28H37N3O3/c1-34-28(33)26(18-21-8-3-2-4-9-21)29-23-14-16-31(17-15-23)25-13-7-12-24(20-25)30-27(32)19-22-10-5-6-11-22/h2-4,7-9,12-13,20,22-23,26,29H,5-6,10-11,14-19H2,1H3,(H,30,32)/t26-/m0/s1
• InChIKey: AUKOQLHKYWAGLV-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)-3-phenylpropanoate
• Synonyms: methyl N-(1-{3-[(cyclopentylacetyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7049031
• LogD (pH = 7.4): 4.6266174
• Log P: 4.6692615
• Molar Refractivity: 136.6489 cm^3
• Polarizability: 52.560772 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.83
• LOG S: -6.42
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9