1-[2-(pyridin-2-yl)ethyl]-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one

• ChemBase ID: 681694
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCc2ncccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H23N3O2S/c24-19-5-4-16(14-22(19)10-6-17-3-1-2-9-21-17)20(25)23-11-7-18-15(13-23)8-12-26-18/h1-3,8-9,12,16H,4-7,10-11,13-14H2
• InChIKey: MLAXWTSZLCMSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)ethyl]-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)ethyl]-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• Synonyms: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5662521
• LogD (pH = 7.4): 1.6096408
• Log P: 1.6102252
• Molar Refractivity: 101.0125 cm^3
• Polarizability: 38.900085 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.74
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4