1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 678751
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: N1(C(=O)CCc2cscc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C16H23NO2S/c1-2-7-16(13-18)8-3-9-17(12-16)15(19)5-4-14-6-10-20-11-14/h2,6,10-11,18H,1,3-5,7-9,12-13H2
• InChIKey: QOJBFMQUJSCENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: {3-allyl-1-[3-(3-thienyl)propanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.374132
• LogD (pH = 7.4): 2.3741322
• Log P: 2.3741322
• Molar Refractivity: 82.7205 cm^3
• Polarizability: 31.934221 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -3.6
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6