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

• ChemBase ID: 429712
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H31N3O2S/c1-24-12-8-20-19(23)16-4-2-9-22(14-16)17-6-10-21(11-7-17)15-18-5-3-13-25-18/h3,5,13,16-17H,2,4,6-12,14-15H2,1H3,(H,20,23)
• InChIKey: INFKZZONQXLOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6147473
• LogD (pH = 7.4): -1.3703191
• Log P: 1.4531062
• Molar Refractivity: 102.932 cm^3
• Polarizability: 40.100033 Å^3
• Polar Surface Area: 44.81 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: 1.45
• LOG S: -3.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7