1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase ID: 755600
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-20(17(2)24-22(28)23-16)11-12-21(27)26-13-7-10-19(15-26)25(3)14-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-15H2,1-3H3,(H,23,24,28)
• InChIKey: VSGUACZPINNOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: 5-(3-{3-[benzyl(methyl)amino]-1-piperidinyl}-3-oxopropyl)-4,6-dimethyl-2-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43559042
• LogD (pH = 7.4): 1.2565594
• Log P: 2.619105
• Molar Refractivity: 111.1993 cm^3
• Polarizability: 42.69025 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.91
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6