4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase ID: 831986
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C26H29N3O/c1-18-5-3-6-21(13-18)24-15-27-19(2)28-26(24)23-7-4-11-29(17-23)16-20-8-9-25-22(14-20)10-12-30-25/h3,5-6,8-9,13-15,23H,4,7,10-12,16-17H2,1-2H3
• InChIKey: KJPFXULIVFHJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• Synonyms: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8315465
• LogD (pH = 7.4): 3.520058
• Log P: 5.043981
• Molar Refractivity: 122.0733 cm^3
• Polarizability: 48.001812 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -5.77
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4