3-{2-[1-(3-aminothiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 421442
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)c(ccs1)N
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1sccc1N
• InChI: InChI=1S/C18H22N2O2S/c19-16-9-11-23-17(16)18(22)20-10-2-1-5-14(20)8-7-13-4-3-6-15(21)12-13/h3-4,6,9,11-12,14,21H,1-2,5,7-8,10,19H2
• InChIKey: UDEFQWLMPAIBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(3-aminothiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(3-aminothiophene-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-(2-{1-[(3-amino-2-thienyl)carbonyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.069418
• LogD (pH = 7.4): 4.0657687
• Log P: 4.0694647
• Molar Refractivity: 94.2818 cm^3
• Polarizability: 35.311157 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.29
• LOG S: -3.84
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4