N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 436832
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O4/c1-24(20(27)17-13-22-21(28)23-19(17)26)14-15-7-10-25(11-8-15)12-9-16-5-3-4-6-18(16)29-2/h3-6,13,15H,7-12,14H2,1-2H3,(H2,22,23,26,28)
• InChIKey: KRXVPVIIQUBMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.212622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3958485
• LogD (pH = 7.4): -0.74537325
• Log P: 0.17972896
• Molar Refractivity: 109.7591 cm^3
• Polarizability: 42.032104 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.91
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 7