6-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 605127
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C21H30N4O3/c1-24(15-18-12-20(26)23-21(27)22-18)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-19(17)28-2/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3,(H2,22,23,26,27)
• InChIKey: FSTDBLSARRXRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4388382
• LogD (pH = 7.4): -0.885626
• Log P: 0.78037065
• Molar Refractivity: 111.06 cm^3
• Polarizability: 42.32481 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.07
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 8