2-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 667724
• Molecular Formular: C16H24N2O5S2
• Molecular Mass: 388.50216
• Monoisotopic Mass: 388.11266388
• SMILES: c1(S(=O)(=O)N2CCC(CC2)(CO)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCC1(CO)CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O5S2/c1-2-16(10-19)4-7-18(8-5-16)25(22,23)15-13(14(20)21)11-3-6-17-9-12(11)24-15/h17,19H,2-10H2,1H3,(H,20,21)
• InChIKey: VXYRNOOJGWSINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[4-ethyl-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.73
• LOG S: -2.66
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.5083659
• LogD (pH = 7.4): -1.5969446
• Log P: -1.5091757
• Molar Refractivity: 95.4143 cm^3
• Polarizability: 37.63406 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.8389719
• H Acceptors: 6