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

• ChemBase ID: 373122
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H31N3O2/c1-15-6-7-19-16(2)21(27-20(19)13-15)22(26)23-17-5-4-10-25(14-17)18-8-11-24(3)12-9-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,23,26)
• InChIKey: YCJVLDBWSFAQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.8

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.1746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8500103
• LogD (pH = 7.4): 0.7568075
• Log P: 2.6645446
• Molar Refractivity: 109.5155 cm^3
• Polarizability: 42.939735 Å^3
• Polar Surface Area: 48.72 Å^2