N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 490224
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C23H27N3O3/c1-23(2)12-18-11-16(6-8-20(18)29-23)13-25-22(28)17-7-9-21(27)26(14-17)15-19-5-3-4-10-24-19/h3-6,8,10-11,17H,7,9,12-15H2,1-2H3,(H,25,28)
• InChIKey: GHQDRTMUIBYJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7584492
• LogD (pH = 7.4): 1.775908
• Log P: 1.7761354
• Molar Refractivity: 109.9363 cm^3
• Polarizability: 42.67485 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -4.18
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5