3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 536000
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)c1c(nccc1)O
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C15H22N2O4/c1-21-9-6-15(11-18)5-3-8-17(10-15)14(20)12-4-2-7-16-13(12)19/h2,4,7,18H,3,5-6,8-11H2,1H3,(H,16,19)
• InChIKey: PKUYZVJCHMOBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95801157
• LogD (pH = 7.4): 0.9570111
• Log P: 0.9580432
• Molar Refractivity: 79.1346 cm^3
• Polarizability: 30.08123 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.35
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5