N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase ID: 853802
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N(C(=O)CCc1ccncc1)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C20H20N4O/c25-20(6-5-17-7-11-21-12-8-17)24(15-18-3-1-9-22-13-18)16-19-4-2-10-23-14-19/h1-4,7-14H,5-6,15-16H2
• InChIKey: RIIMNWZERDVPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N,N-bis(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• Synonyms: 3-pyridin-4-yl-N,N-bis(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.230811
• LogD (pH = 7.4): 1.4881413
• Log P: 1.4919013
• Molar Refractivity: 96.3367 cm^3
• Polarizability: 37.23213 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -0.76
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7