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

• ChemBase ID: 391839
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N[C@H](C(=O)OC)Cc3ccccc3)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C30H35N3O3/c1-21-9-14-27(22(2)19-21)29(34)32-24-10-12-26(13-11-24)33-17-15-25(16-18-33)31-28(30(35)36-3)20-23-7-5-4-6-8-23/h4-14,19,25,28,31H,15-18,20H2,1-3H3,(H,32,34)/t28-/m0/s1
• InChIKey: IRZHEEMMHBDEAS-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7241945
• LogD (pH = 7.4): 5.6499085
• Log P: 5.6927433
• Molar Refractivity: 146.2255 cm^3
• Polarizability: 55.346497 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.88
• LOG S: -6.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8