[3-(3-methylbut-2-en-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 769758
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)c2ncccc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccn1)CC=C(C)C
• InChI: InChI=1S/C17H24N2O2/c1-14(2)7-9-17(13-20)8-5-11-19(12-17)16(21)15-6-3-4-10-18-15/h3-4,6-7,10,20H,5,8-9,11-13H2,1-2H3
• InChIKey: TVXPVPVWPKXKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbut-2-en-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methylbut-2-en-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(3-methyl-2-buten-1-yl)-1-(2-pyridinylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9671148
• LogD (pH = 7.4): 1.9671302
• Log P: 1.9671304
• Molar Refractivity: 84.3889 cm^3
• Polarizability: 32.17274 Å^3
• Polar Surface Area: 53.43 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: 1.65
• LOG S: -2.71
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4