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

• ChemBase ID: 564171
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)ccs2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-17(2)19-6-4-18(5-7-19)14-25-11-3-10-23(27,22(25)26)16-24-12-8-21-20(15-24)9-13-28-21/h4-7,9,13,17,27H,3,8,10-12,14-16H2,1-2H3
• InChIKey: FRUHISUIZCIUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• Synonyms: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0555063
• LogD (pH = 7.4): 2.8004096
• Log P: 3.958897
• Molar Refractivity: 114.9575 cm^3
• Polarizability: 44.242966 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -5.68
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5