4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol

• ChemBase ID: 495315
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H21NO4S/c17-10-15(19)5-7-16(8-6-15)14(18)13-4-3-12(21-13)11-2-1-9-20-11/h3-4,11,17,19H,1-2,5-10H2
• InChIKey: IDPZRVIPXXKPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20962659
• LogD (pH = 7.4): 0.20962644
• Log P: 0.2096266
• Molar Refractivity: 80.2883 cm^3
• Polarizability: 30.807688 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -1.18
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3