N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 755927
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-16-13-15(14-20)3-4-18(16)21-19(24)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h3-4,13,17H,2,5-12H2,1H3,(H,21,24)
• InChIKey: NIKWIKNUVYDMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(4-cyano-2-ethylphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.5661 cm^3
• Polarizability: 39.64135 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.230087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40934673
• LogD (pH = 7.4): 1.3270653
• Log P: 2.526814

供应商提供(Chembridge)

• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.44