5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 579860
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-11-16(13-24-18)19(23)21(17-5-3-2-4-6-17)12-15-7-9-20-10-8-15/h7-11,13,17H,2-6,12H2,1H3
• InChIKey: WPFSLMLRUODKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9382408
• LogD (pH = 7.4): 3.0462189
• Log P: 3.0478384
• Molar Refractivity: 95.6924 cm^3
• Polarizability: 36.43617 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.56
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5