1-cyclobutanecarbonyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase ID: 776724
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCC3)CC2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H25N3O2S/c22-17(13-3-1-4-13)20-10-6-14(7-11-20)18(23)21-9-2-5-15(21)16-19-8-12-24-16/h8,12-15H,1-7,9-11H2
• InChIKey: DUHJKBRWJIAUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• Synonyms: 1-(cyclobutylcarbonyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.428969
• LogD (pH = 7.4): 1.4291328
• Log P: 1.429135
• Molar Refractivity: 92.6913 cm^3
• Polarizability: 35.994713 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -3.06
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3