2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 672345
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: N1(C(=O)Cc2sc(nc2C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H25N3OS/c1-11-6-4-5-7-19(11)14-9-18(10-14)16(20)8-15-12(2)17-13(3)21-15/h11,14H,4-10H2,1-3H3
• InChIKey: OZVHPDBSWKXXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• Synonyms: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]azetidin-3-yl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0020119
• LogD (pH = 7.4): 0.76423544
• Log P: 1.4708985
• Molar Refractivity: 85.287 cm^3
• Polarizability: 33.160744 Å^3
• Polar Surface Area: 36.44 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: 2.1
• LOG S: -3.24
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3