ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate

• ChemBase ID: 520086
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(C(CC(=O)OCC)CCCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N2O2/c1-2-21-17(20)11-16-8-3-4-9-19(16)13-15-7-5-6-14(10-15)12-18/h5-7,10,16H,2-4,8-9,11,13H2,1H3
• InChIKey: SMBGIDOCRBQSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate
• Synonyms: ethyl [1-(3-cyanobenzyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18195178
• LogD (pH = 7.4): 1.953777
• Log P: 2.89857
• Molar Refractivity: 82.4362 cm^3
• Polarizability: 32.13202 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -2.79
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6