N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-amine

• ChemBase ID: 480340
• Molecular Formular: C21H24N4OS2
• Molecular Mass: 412.57146
• Monoisotopic Mass: 412.13915341
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1csc(n1)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4OS2/c1-2-24(13-16-7-9-22-10-8-16)17-5-3-11-25(14-17)21(26)18-15-28-20(23-18)19-6-4-12-27-19/h4,6-10,12,15,17H,2-3,5,11,13-14H2,1H3
• InChIKey: SPRRXNFYVBTYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• Synonyms: N-ethyl-N-(4-pyridinylmethyl)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57828444
• LogD (pH = 7.4): 2.32801
• Log P: 3.4656174
• Molar Refractivity: 124.1923 cm^3
• Polarizability: 44.126602 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -3.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5