2-(dimethylamino)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 339571
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: N1(C(=O)CN(C)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN(C)C
• InChI: InChI=1S/C13H24N2O2/c1-4-6-13(11-16)7-5-8-15(10-13)12(17)9-14(2)3/h4,16H,1,5-11H2,2-3H3
• InChIKey: QSMWHKLBVKHDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• Synonyms: [3-allyl-1-(N,N-dimethylglycyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7840897
• LogD (pH = 7.4): -0.1471748
• Log P: 0.20628029
• Molar Refractivity: 69.7208 cm^3
• Polarizability: 27.056793 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: 0.73
• LOG S: -1.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5