ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate

• ChemBase ID: 426738
• Molecular Formular: C17H28N2O2S
• Molecular Mass: 324.48142
• Monoisotopic Mass: 324.18714915
• SMILES: N1(C(CC(=O)OCC)CCCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H28N2O2S/c1-4-21-17(20)10-15-7-5-6-8-19(15)12-16-9-14(13-22-16)11-18(2)3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: SFOBXSBMLZOWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4751406
• LogD (pH = 7.4): 0.93074393
• Log P: 2.8967519
• Molar Refractivity: 92.1472 cm^3
• Polarizability: 36.002422 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -2.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8