2-[(3-methoxyphenyl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 647862
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O2S/c1-23-15-7-6-8-16(13-15)24-14-19(22)21-12-5-3-10-18(21)17-9-2-4-11-20-17/h2,4,6-9,11,13,18H,3,5,10,12,14H2,1H3
• InChIKey: XZFAFOIQHJQKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(3-methoxyphenyl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-(1-{[(3-methoxyphenyl)thio]acetyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.750036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8871725
• LogD (pH = 7.4): 2.9012628
• Log P: 2.9014456
• Molar Refractivity: 96.9487 cm^3
• Polarizability: 37.954296 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -2.98
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5