2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol

• ChemBase ID: 551779
• Molecular Formular: C21H24F3N3OS
• Molecular Mass: 423.4949696
• Monoisotopic Mass: 423.15921806
• SMILES: C(c1cnc(N2CC(NCc3sc(C#CC(O)(C)C)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(C#Cc1ccc(s1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)(O)C
• InChI: InChI=1S/C21H24F3N3OS/c1-20(2,28)10-9-17-6-7-18(29-17)13-25-16-4-3-11-27(14-16)19-8-5-15(12-26-19)21(22,23)24/h5-8,12,16,25,28H,3-4,11,13-14H2,1-2H3
• InChIKey: BQTVNMLEBOIOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}but-3-yn-2-ol
• Synonyms: 2-methyl-4-{5-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]-2-thienyl}-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5970219
• LogD (pH = 7.4): 3.1139972
• Log P: 4.610524
• Molar Refractivity: 107.3439 cm^3
• Polarizability: 40.440292 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -7.32
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6