2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 674911
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CCC(CC(=O)NCC(c2cnccc2)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C16H25N3O2/c1-2-19-8-5-13(6-9-19)10-16(21)18-12-15(20)14-4-3-7-17-11-14/h3-4,7,11,13,15,20H,2,5-6,8-10,12H2,1H3,(H,18,21)
• InChIKey: QIPYCMLBDDHQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-(1-ethylpiperidin-4-yl)-N-(2-hydroxy-2-pyridin-3-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.5530336
• Log P: 0.101888746
• Molar Refractivity: 82.8308 cm^3
• Polarizability: 32.306084 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.842502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1789358

供应商提供(Chembridge)

• Log P: -0.13
• LOG S: -1.23
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2