methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate

• ChemBase ID: 793141
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C25H27N5O3/c1-33-25(32)23(18-5-3-2-4-6-18)28-20-11-15-30(16-12-20)21-9-7-19(8-10-21)29-24(31)22-17-26-13-14-27-22/h2-10,13-14,17,20,23,28H,11-12,15-16H2,1H3,(H,29,31)/t23-/m0/s1
• InChIKey: KEOZTYWFTGFACT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate
• IUPAC Traditional name: methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate
• Synonyms: methyl (2S)-phenyl[(1-{4-[(2-pyrazinylcarbonyl)amino]phenyl}-4-piperidinyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6955234
• LogD (pH = 7.4): 2.3102965
• Log P: 2.327745
• Molar Refractivity: 126.7023 cm^3
• Polarizability: 48.1782 Å^3
• Polar Surface Area: 96.45 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: 2.8
• LOG S: -5.07
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7