N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase ID: 317912
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N(Cc1ccncc1)CC)CCC(=O)NC1CCCC1
• Canonical SMILES: CCN(C(=O)CCC(=O)NC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-2-20(13-14-9-11-18-12-10-14)17(22)8-7-16(21)19-15-5-3-4-6-15/h9-12,15H,2-8,13H2,1H3,(H,19,21)
• InChIKey: PIGVCBNZZNINOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)succinamide
• Synonyms: N'-cyclopentyl-N-ethyl-N-(pyridin-4-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7673665
• LogD (pH = 7.4): 0.8753509
• Log P: 0.8769705
• Molar Refractivity: 85.489 cm^3
• Polarizability: 33.214436 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -1.12
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7