ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase ID: 642720
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C22H32N4O4/c1-2-30-20(28)14-22(8-4-3-5-9-22)25-19(27)13-18-21(29)24-11-12-26(18)16-17-7-6-10-23-15-17/h6-7,10,15,18H,2-5,8-9,11-14,16H2,1H3,(H,24,29)(H,25,27)
• InChIKey: DCHGCADWTCUNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate
• Synonyms: ethyl [1-({[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21668547
• LogD (pH = 7.4): 0.6934485
• Log P: 0.7045851
• Molar Refractivity: 111.732 cm^3
• Polarizability: 44.012314 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.52
• LOG S: -0.79
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 7