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

• ChemBase ID: 653703
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C16H19N3OS/c1-12-18-14(11-21-12)9-16(20)19-8-3-2-6-15(19)13-5-4-7-17-10-13/h4-5,7,10-11,15H,2-3,6,8-9H2,1H3
• InChIKey: VZFALKWCELVQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7660912
• LogD (pH = 7.4): 1.8350751
• Log P: 1.8360454
• Molar Refractivity: 82.5262 cm^3
• Polarizability: 31.929502 Å^3
• Polar Surface Area: 46.09 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: 1.42
• LOG S: -1.31
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3