3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 584216
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-20-14)7-8-18(22)21-10-4-6-16(11-21)23-12-15-5-2-3-9-19-15/h2-3,5,9,13,16H,4,6-8,10-12H2,1H3
• InChIKey: IMSMMIBKJQFLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.5084 cm^3
• Polarizability: 36.314236 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6169635
• LogD (pH = 7.4): 1.6253285
• Log P: 1.6254363

供应商提供(Chembridge)

• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -1.53