1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 588430
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: N1(C(=O)CSc2ccncc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C21H26N2O2S/c1-25-19-6-2-4-17(14-19)7-8-18-5-3-13-23(15-18)21(24)16-26-20-9-11-22-12-10-20/h2,4,6,9-12,14,18H,3,5,7-8,13,15-16H2,1H3
• InChIKey: WMBGIHLPJRVQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 4-[(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)thio]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.845621
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1695201
• LogD (pH = 7.4): 3.2699697
• Log P: 3.2714584
• Molar Refractivity: 106.8816 cm^3
• Polarizability: 41.56591 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.09
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6