N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase ID: 428221
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)C2CN(CCC2)C)nc(cc(n1)C)C
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)25-21(24-14)19-8-4-6-16-11-18(28-20(16)19)12-23-22(27)17-7-5-9-26(3)13-17/h4,6,8,10,17-18H,5,7,9,11-13H2,1-3H3,(H,23,27)
• InChIKey: AKYRJSNWLNNYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0173609
• LogD (pH = 7.4): 0.5597551
• Log P: 2.3445141
• Molar Refractivity: 119.7253 cm^3
• Polarizability: 42.712166 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.82
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4