ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate

• ChemBase ID: 519034
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C23H33N3O4/c1-2-30-21(28)16-23(12-5-3-6-13-23)25-22(29)18-9-10-20(27)26(17-18)15-11-19-8-4-7-14-24-19/h4,7-8,14,18H,2-3,5-6,9-13,15-17H2,1H3,(H,25,29)
• InChIKey: XQGHFDFPPPRPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}cyclohexyl)acetate
• Synonyms: ethyl {1-[({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)amino]cyclohexyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.260053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.60607
• LogD (pH = 7.4): 1.649459
• Log P: 1.6500435
• Molar Refractivity: 112.3988 cm^3
• Polarizability: 44.321907 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -4.15
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7