1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 465799
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C23H33N3O3/c1-28-14-9-24-23(27)20-3-2-10-26(17-20)21-6-11-25(12-7-21)16-18-4-5-22-19(15-18)8-13-29-22/h4-5,8,13,15,20-21H,2-3,6-7,9-12,14,16-17H2,1H3,(H,24,27)
• InChIKey: QGRBKPQYCNRLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.884734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1449282
• LogD (pH = 7.4): -1.0944228
• Log P: 1.6993482
• Molar Refractivity: 114.8832 cm^3
• Polarizability: 45.826485 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -4.01
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7