(3S,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-3-ol

• ChemBase ID: 627755
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cc(sc1)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C14H21NO3S/c1-9(2)13-5-11(8-19-13)14(18)15-4-3-10(7-16)12(17)6-15/h5,8-10,12,16-17H,3-4,6-7H2,1-2H3/t10-,12-/m1/s1
• InChIKey: RFDFFZODFBQQDP-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-(5-isopropylthiophene-3-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1744422
• LogD (pH = 7.4): 1.1744422
• Log P: 1.1744422
• Molar Refractivity: 75.8925 cm^3
• Polarizability: 28.876688 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -1.7
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3