1-(cyclobutylmethyl)-3-hydroxy-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase ID: 665109
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)ccs2)CC1CCC1
• InChI: InChI=1S/C18H26N2O2S/c21-17-18(22,7-2-8-20(17)11-14-3-1-4-14)13-19-9-5-16-15(12-19)6-10-23-16/h6,10,14,22H,1-5,7-9,11-13H2
• InChIKey: VWHSLJRLMLLAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67143154
• LogD (pH = 7.4): 1.0774773
• Log P: 2.214561
• Molar Refractivity: 92.6971 cm^3
• Polarizability: 35.854958 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4