2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 656626
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(CC(=O)N2CC(OCc3cnccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-17(24-14(2)20-13)9-18(22)21-8-4-6-16(11-21)23-12-15-5-3-7-19-10-15/h3,5,7,10,16H,4,6,8-9,11-12H2,1-2H3
• InChIKey: ZSGYYKNUMPPHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-[({1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.160432
• LogD (pH = 7.4): 1.2216114
• Log P: 1.2224604
• Molar Refractivity: 93.7163 cm^3
• Polarizability: 36.233078 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -1.66
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5