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

• ChemBase ID: 671137
• Molecular Formular: C16H29NO4S
• Molecular Mass: 331.47076
• Monoisotopic Mass: 331.18172941
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC(CO)(CCC2)CCC)CC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H29NO4S/c1-2-6-16(13-18)7-3-8-17(12-16)15(19)11-14-4-9-22(20,21)10-5-14/h14,18H,2-13H2,1H3
• InChIKey: IFADHURCCFBZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10723227
• LogD (pH = 7.4): 0.107234284
• Log P: 0.10723432
• Molar Refractivity: 86.928 cm^3
• Polarizability: 34.78115 Å^3
• Polar Surface Area: 74.68 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: 0.55
• LOG S: -2.09
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5