3,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 349363
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-15-5-6-19-16(2)21(27-20(19)12-15)22(26)24-18-7-10-25(11-8-18)14-17-4-3-9-23-13-17/h3-6,9,12-13,18H,7-8,10-11,14H2,1-2H3,(H,24,26)
• InChIKey: QBCYVCSHNKJKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35556123
• LogD (pH = 7.4): 2.098396
• Log P: 2.6871364
• Molar Refractivity: 106.7409 cm^3
• Polarizability: 41.625065 Å^3
• Polar Surface Area: 58.37 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: 2.69
• LOG S: -2.85
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4