N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 530514
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(=O)n(CC(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cccn1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Cn1cccnc1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O3/c1-24-13-8-19(9-14-24)16-25(15-10-18-4-6-20(29-2)7-5-18)21(27)17-26-12-3-11-23-22(26)28/h3-7,11-12,19H,8-10,13-17H2,1-2H3
• InChIKey: QADFLXDLVOGFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231709
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1382928
• LogD (pH = 7.4): -0.523745
• Log P: 1.0385324
• Molar Refractivity: 113.7756 cm^3
• Polarizability: 43.4431 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: 1.42
• LOG S: -3.32
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8