N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 790318
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCc1scnc1C
• InChI: InChI=1S/C20H26N4O2S/c1-15-18(27-14-23-15)6-4-11-22-20(26)16-7-8-19(25)24(13-16)12-9-17-5-2-3-10-21-17/h2-3,5,10,14,16H,4,6-9,11-13H2,1H3,(H,22,26)
• InChIKey: PXSJRZBBUCUIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0453023
• LogD (pH = 7.4): 1.0890229
• Log P: 1.0896115
• Molar Refractivity: 104.8999 cm^3
• Polarizability: 40.522686 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -3.91
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 8