N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 714543
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(=O)n(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)cccn1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C22H30N4O3/c1-24(21(27)17-26-13-6-11-23-22(26)28)15-18-7-5-12-25(16-18)14-10-19-8-3-4-9-20(19)29-2/h3-4,6,8-9,11,13,18H,5,7,10,12,14-17H2,1-2H3
• InChIKey: GNSWVDMEMMCCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268055
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0908883
• LogD (pH = 7.4): -0.47156635
• Log P: 1.0800891
• Molar Refractivity: 113.6768 cm^3
• Polarizability: 43.36857 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -3.08
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8