N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 524715
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C20H31N3O3S/c1-26-11-7-21-20(25)17-3-2-8-23(14-17)18-4-9-22(10-5-18)19(24)13-16-6-12-27-15-16/h6,12,15,17-18H,2-5,7-11,13-14H2,1H3,(H,21,25)
• InChIKey: DAYINPCFELWQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-(3-thienylacetyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.731558
• LogD (pH = 7.4): -1.4584459
• Log P: 0.6574277
• Molar Refractivity: 107.5284 cm^3
• Polarizability: 41.645027 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -3.04
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7