N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 844258
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(c2c(CNC(=O)c3cc4c(OCO4)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-15-4-2-8-22(11-15)18-14(3-1-7-20-18)10-21-19(24)13-5-6-16-17(9-13)26-12-25-16/h1,3,5-7,9,15,23H,2,4,8,10-12H2,(H,21,24)
• InChIKey: KUPLWJQROGPMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373711
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.97577184
• LogD (pH = 7.4): 1.6325421
• Log P: 1.6555603
• Molar Refractivity: 96.5013 cm^3
• Polarizability: 36.431843 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.18
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 4