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

• ChemBase ID: 494693
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCN2CCOCC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H29N3O3S/c24-19-3-2-17(15-22(19)7-1-6-21-9-11-26-12-10-21)20(25)23-8-4-18-16(14-23)5-13-27-18/h5,13,17H,1-4,6-12,14-15H2
• InChIKey: ZECAAXIESSZCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC Traditional name: 1-[3-(morpholin-4-yl)propyl]-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-[3-(4-morpholinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76908785
• LogD (pH = 7.4): 0.5256043
• Log P: 0.64504373
• Molar Refractivity: 106.3386 cm^3
• Polarizability: 40.923977 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -0.26
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5