ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 693784
• Molecular Formular: C23H27NO4S
• Molecular Mass: 413.52978
• Monoisotopic Mass: 413.16607935
• SMILES: C1(CN(C(=O)c2sc(cc2)C(=O)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C23H27NO4S/c1-4-28-22(27)23(14-18-9-6-5-8-16(18)2)12-7-13-24(15-23)21(26)20-11-10-19(29-20)17(3)25/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: AYWQBBKTLJWTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(5-acetyl-2-thienyl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686649
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.253735
• LogD (pH = 7.4): 4.253735
• Log P: 4.253735
• Molar Refractivity: 113.9904 cm^3
• Polarizability: 43.567646 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -2.75
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5