N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 456239
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(c2ncccn2)CC(NC(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(CC(=O)NC2CCCN(C2)c2ncccn2)cc(c1OC)OC
• InChI: InChI=1S/C20H26N4O4/c1-26-16-10-14(11-17(27-2)19(16)28-3)12-18(25)23-15-6-4-9-24(13-15)20-21-7-5-8-22-20/h5,7-8,10-11,15H,4,6,9,12-13H2,1-3H3,(H,23,25)
• InChIKey: RHMMFEVKZWODFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-(3,4,5-trimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845687
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6831475
• LogD (pH = 7.4): 1.6852913
• Log P: 1.6853187
• Molar Refractivity: 105.8132 cm^3
• Polarizability: 40.228962 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: 1.29
• LOG S: -4.38
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 4