4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol

• ChemBase ID: 603373
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)N2CCC(CC2)(O)CO)scc1)N1CCCC1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H22N2O5S2/c18-11-15(20)4-8-16(9-5-15)14(19)13-12(3-10-23-13)24(21,22)17-6-1-2-7-17/h3,10,18,20H,1-2,4-9,11H2
• InChIKey: WNKUNFCZYXHXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8049737
• LogD (pH = 7.4): -0.8049739
• Log P: -0.8049737
• Molar Refractivity: 91.2182 cm^3
• Polarizability: 35.50963 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.62
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3