3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 608951
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CC(CC=C(C)C)(CO)CCC1)c1c(nccc1)O
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccnc1O)CC=C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)6-8-17(12-20)7-4-10-19(11-17)16(22)14-5-3-9-18-15(14)21/h3,5-6,9,20H,4,7-8,10-12H2,1-2H3,(H,18,21)
• InChIKey: XJKCUCWOGDEWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.017529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5221405
• LogD (pH = 7.4): 2.52114
• Log P: 2.5221722
• Molar Refractivity: 87.0553 cm^3
• Polarizability: 32.787277 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.04
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4