1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 378385
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C)O)C
• InChI: InChI=1S/C18H29N3O3/c1-12(2)9-16(22)15-5-7-20(8-6-15)17(23)11-21-14(4)10-13(3)19-18(21)24/h10,12,15-16,22H,5-9,11H2,1-4H3
• InChIKey: DVMPHVYMBHXGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6031557
• LogD (pH = 7.4): 0.6031558
• Log P: 0.6031558
• Molar Refractivity: 94.606 cm^3
• Polarizability: 35.96405 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.49
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5