2-(cyclohex-1-en-1-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 478991
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(c2c(CNC(=O)CC3=CCCCC3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H27N3O2/c23-17-9-5-11-22(14-17)19-16(8-4-10-20-19)13-21-18(24)12-15-6-2-1-3-7-15/h4,6,8,10,17,23H,1-3,5,7,9,11-14H2,(H,21,24)
• InChIKey: JFYLJADUKCDRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(1-cyclohexen-1-yl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3948395
• LogD (pH = 7.4): 2.0516548
• Log P: 2.0746765
• Molar Refractivity: 96.6912 cm^3
• Polarizability: 36.475414 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -4.38
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5