2-acetyl-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase ID: 564896
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(c2c(CNC(=O)c3c(C(=O)C)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C20H23N3O3/c1-14(24)17-8-2-3-9-18(17)20(26)22-12-15-6-4-10-21-19(15)23-11-5-7-16(25)13-23/h2-4,6,8-10,16,25H,5,7,11-13H2,1H3,(H,22,26)
• InChIKey: LGXHBRDCNDGMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.910186
• LogD (pH = 7.4): 1.5669562
• Log P: 1.5899743
• Molar Refractivity: 101.1372 cm^3
• Polarizability: 37.675575 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -4.18
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5