ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 623118
• Molecular Formular: C23H29NO3S
• Molecular Mass: 399.54626
• Monoisotopic Mass: 399.18681479
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H29NO3S/c1-3-27-22(26)23(10-9-19-7-5-4-6-8-19)11-13-24(14-12-23)16-20-15-21(18(2)25)28-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: ATKOVCAQZDGBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.104709
• LogD (pH = 7.4): 4.415083
• Log P: 4.53994
• Molar Refractivity: 113.591 cm^3
• Polarizability: 44.139732 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.24
• LOG S: -4.3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7