2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase ID: 356559
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(c(C(=O)N[C@@H]2CC[C@H](CC2)O)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)N[C@@H]1CC[C@H](CC1)O)c1cccs1
• InChI: InChI=1S/C21H28N4O2S/c1-24-10-12-25(13-11-24)20-17(8-9-18(23-20)19-3-2-14-28-19)21(27)22-15-4-6-16(26)7-5-15/h2-3,8-9,14-16,26H,4-7,10-13H2,1H3,(H,22,27)/t15-,16-
• InChIKey: RCFFFXGGPCQIDV-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-(4-methyl-1-piperazinyl)-6-(2-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66484046
• LogD (pH = 7.4): 2.2788086
• Log P: 2.6022863
• Molar Refractivity: 113.0062 cm^3
• Polarizability: 43.96212 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -4.83
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4