3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 584612
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(nc(ccn1)OC)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H26N4O4/c1-26-16-9-15(10-17(11-16)27-2)19(25)22-12-14-5-4-8-24(13-14)20-21-7-6-18(23-20)28-3/h6-7,9-11,14H,4-5,8,12-13H2,1-3H3,(H,22,25)
• InChIKey: NUOIKCMQAYLTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• Synonyms: 3,5-dimethoxy-N-{[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2945752
• LogD (pH = 7.4): 2.343699
• Log P: 2.3443654
• Molar Refractivity: 107.0153 cm^3
• Polarizability: 40.019157 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -4.08
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 7