(3R,4R)-1-(1-benzothiophene-5-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 392069
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H19NO3S/c1-2-16(20)6-7-17(10-14(16)18)15(19)12-3-4-13-11(9-12)5-8-21-13/h3-5,8-9,14,18,20H,2,6-7,10H2,1H3/t14-,16-/m1/s1
• InChIKey: RQKRMWBYEVPIRX-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-benzothiophene-5-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(1-benzothiophene-5-carbonyl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-(1-benzothien-5-ylcarbonyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5781269
• LogD (pH = 7.4): 1.5781265
• Log P: 1.578127
• Molar Refractivity: 82.2535 cm^3
• Polarizability: 32.72685 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.57
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2