1-(2-methyl-1-benzofuran-7-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 453171
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-14-17-6-5-7-18(19(17)26-15)21(25)23-12-8-16(9-13-23)20(24)22-10-3-2-4-11-22/h5-7,14,16H,2-4,8-13H2,1H3
• InChIKey: SADWXVSSHSPPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• Synonyms: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1938086
• LogD (pH = 7.4): 2.1938093
• Log P: 2.1938093
• Molar Refractivity: 101.0601 cm^3
• Polarizability: 39.311924 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2