1,4-dimethyl 2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)butanedioate

• ChemBase ID: 615625
• Molecular Formular: C22H27N5O5
• Molecular Mass: 441.48028
• Monoisotopic Mass: 441.20121899
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(CC(=O)OC)C(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C22H27N5O5/c1-31-20(28)13-18(22(30)32-2)25-16-7-11-27(12-8-16)17-5-3-15(4-6-17)26-21(29)19-14-23-9-10-24-19/h3-6,9-10,14,16,18,25H,7-8,11-13H2,1-2H3,(H,26,29)
• InChIKey: MTXIOJOJMHGPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)butanedioate
• Synonyms: dimethyl N-(1-{4-[(2-pyrazinylcarbonyl)amino]phenyl}-4-piperidinyl)aspartate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.156689
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.14825784
• LogD (pH = 7.4): 0.44771576
• Log P: 0.4641619
• Molar Refractivity: 117.6428 cm^3
• Polarizability: 44.938778 Å^3
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.43
• LOG S: -4.2
• Polar Surface Area: 122.75 Å^2
• Rotatable Bonds: 8