1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 486589
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H23N3O3/c1-15-12-18-13-17(5-6-20(18)28-15)22(27)25-10-7-16(8-11-25)21(26)24-14-19-4-2-3-9-23-19/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H,24,26)
• InChIKey: MNXOQZLZPMUJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.690057
• LogD (pH = 7.4): 1.7078083
• Log P: 1.7080396
• Molar Refractivity: 105.9549 cm^3
• Polarizability: 41.36278 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.4
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4