4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase ID: 350183
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCCc1ccccn1
• InChI: InChI=1S/C20H25N3O/c24-20(23-14-4-7-19-6-1-2-13-22-19)17-10-8-16(9-11-17)18-5-3-12-21-15-18/h1-2,6,8-11,13,18,21H,3-5,7,12,14-15H2,(H,23,24)
• InChIKey: QYWSGJXLZOLTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC Traditional name: 4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]benzamide
• Synonyms: 4-piperidin-3-yl-N-(3-pyridin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9212377
• LogD (pH = 7.4): -0.1632003
• Log P: 2.3445272
• Molar Refractivity: 96.765 cm^3
• Polarizability: 37.316284 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -2.24
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6