4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 471612
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1sccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C18H21NO2S/c20-16-10-7-14(8-11-16)6-9-15-4-1-2-12-19(15)18(21)17-5-3-13-22-17/h3,5,7-8,10-11,13,15,20H,1-2,4,6,9,12H2
• InChIKey: XCTAMRWPWDGOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(thiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(2-thienylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2483478
• LogD (pH = 7.4): 4.245018
• Log P: 4.2483907
• Molar Refractivity: 89.5814 cm^3
• Polarizability: 34.187077 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -3.94
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4