ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 338363
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3sc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H33N3O3S/c1-4-28-21(26)25-14-12-24(13-15-25)18-6-5-11-23(16-18)17-20-8-7-19(29-20)9-10-22(2,3)27/h7-8,18,27H,4-6,11-17H2,1-3H3
• InChIKey: YSJQUYTUQIMNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14781317
• LogD (pH = 7.4): 1.5617383
• Log P: 2.8979313
• Molar Refractivity: 114.7033 cm^3
• Polarizability: 45.15364 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -5.05
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5