1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 495686
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H25NO3S/c1-16(24)19-12-18(13-26-19)20(25)22-11-5-9-21(14-22,15-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,23H,5,8-11,14-15H2,1H3
• InChIKey: MDSKVZUZFHVXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.077277
• LogD (pH = 7.4): 3.077277
• Log P: 3.0772772
• Molar Refractivity: 104.3059 cm^3
• Polarizability: 39.72328 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -4.69
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6