2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 497329
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1c(NCc2sccc2)cccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-24-13-11-16-7-4-5-12-22(16)20(23)18-9-2-3-10-19(18)21-15-17-8-6-14-25-17/h2-3,6,8-10,14,16,21H,4-5,7,11-13,15H2,1H3
• InChIKey: IEWYZOFMZHQDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 2-[2-(2-methoxyethyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• Synonyms: (2-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}phenyl)(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.656689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9544287
• LogD (pH = 7.4): 3.9544876
• Log P: 3.9544883
• Molar Refractivity: 104.3472 cm^3
• Polarizability: 39.08173 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.61
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7