methyl (2S)-2-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)-2-phenylacetate

• ChemBase ID: 410355
• Molecular Formular: C28H29N3O5
• Molecular Mass: 487.54696
• Monoisotopic Mass: 487.21072104
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29N3O5/c1-34-28(33)26(19-5-3-2-4-6-19)29-22-13-15-31(16-14-22)23-10-8-21(9-11-23)30-27(32)20-7-12-24-25(17-20)36-18-35-24/h2-12,17,22,26,29H,13-16,18H2,1H3,(H,30,32)/t26-/m0/s1
• InChIKey: CAYONKKDEHQXQS-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)-2-phenylacetate
• Synonyms: methyl (2S)-[(1-{4-[(1,3-benzodioxol-5-ylcarbonyl)amino]phenyl}-4-piperidinyl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646102
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3674276
• LogD (pH = 7.4): 3.9830034
• Log P: 4.000473
• Molar Refractivity: 137.155 cm^3
• Polarizability: 52.42615 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.77
• LOG S: -5.48
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7