[1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 603100
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C17H24N2O2/c1-3-7-17(13-20)8-5-10-19(12-17)16(21)14-6-9-18-15(4-2)11-14/h3,6,9,11,20H,1,4-5,7-8,10,12-13H2,2H3
• InChIKey: ZZBMNGLQWSKECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [3-allyl-1-(2-ethylisonicotinoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7730904
• LogD (pH = 7.4): 1.7830611
• Log P: 1.7831898
• Molar Refractivity: 84.0238 cm^3
• Polarizability: 32.090244 Å^3
• Polar Surface Area: 53.43 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: 1.18
• LOG S: -2.31
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5