ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate

• ChemBase ID: 743786
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: c1(c(C(=O)NC2CCN(C(=O)OCC)CC2)ccc(n1)c1scc(c1)C)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(nc1N(C)C)c1scc(c1)C
• InChI: InChI=1S/C21H28N4O3S/c1-5-28-21(27)25-10-8-15(9-11-25)22-20(26)16-6-7-17(23-19(16)24(3)4)18-12-14(2)13-29-18/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,26)
• InChIKey: ZGJBPPSREXZSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(dimethylamino)-6-(4-methylthiophen-2-yl)pyridine-3-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[2-(dimethylamino)-6-(4-methyl-2-thienyl)-3-pyridinyl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0808272
• LogD (pH = 7.4): 3.0857723
• Log P: 3.0858357
• Molar Refractivity: 115.4081 cm^3
• Polarizability: 44.3737 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -7.38
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3