2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 725107
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)c(ccs1)C
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H21NO2S/c1-13-8-10-22-18(13)17(21)15-6-4-9-19(12-15)11-14-5-2-3-7-16(14)20/h2-3,5,7-8,10,15,20H,4,6,9,11-12H2,1H3
• InChIKey: OBOFSBKZBKENJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.101172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.166961
• LogD (pH = 7.4): 2.879133
• Log P: 3.3868515
• Molar Refractivity: 90.5577 cm^3
• Polarizability: 34.686867 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: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.37
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4