3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 315218
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H28N2O4/c1-13(2)15-6-5-14(16(22)19-15)17(23)20-9-4-7-18(11-20,12-21)8-10-24-3/h5-6,13,21H,4,7-12H2,1-3H3,(H,19,22)
• InChIKey: IVSQKHOHMBLRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6936865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2976643
• LogD (pH = 7.4): 0.29747203
• Log P: 0.29766765
• Molar Refractivity: 94.6172 cm^3
• Polarizability: 35.694286 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.81
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 6