ethyl 2-[1-(2-methoxypyridine-4-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 469809
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)c2cc(ncc2)OC)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C16H22N2O4/c1-3-22-15(19)11-13-6-4-5-9-18(13)16(20)12-7-8-17-14(10-12)21-2/h7-8,10,13H,3-6,9,11H2,1-2H3
• InChIKey: ZMAHDSDTQJPVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2-methoxypyridine-4-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2-methoxypyridine-4-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(2-methoxyisonicotinoyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6181583
• LogD (pH = 7.4): 1.618183
• Log P: 1.6181834
• Molar Refractivity: 81.6635 cm^3
• Polarizability: 31.439095 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.98
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6