4-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 488869
• Molecular Formular: C16H29NO5S
• Molecular Mass: 347.47016
• Monoisotopic Mass: 347.17664403
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC(CO)(CCC2)CCOC)CC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H29NO5S/c1-22-8-6-16(13-18)5-2-7-17(12-16)15(19)11-14-3-9-23(20,21)10-4-14/h14,18H,2-13H2,1H3
• InChIKey: PURUKNRTSSQLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• Synonyms: [1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1308885
• LogD (pH = 7.4): -1.1308864
• Log P: -1.1308864
• Molar Refractivity: 89.0069 cm^3
• Polarizability: 35.50821 Å^3
• Polar Surface Area: 83.91 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: -1.01
• LOG S: -0.87
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6