N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide

• ChemBase ID: 499989
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: c1(c(c(ccc1CN1CC(CCNC(=O)C(=O)N)CCC1)C)F)C
• Canonical SMILES: NC(=O)C(=O)NCCC1CCCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-12-5-6-15(13(2)16(12)19)11-22-9-3-4-14(10-22)7-8-21-18(24)17(20)23/h5-6,14H,3-4,7-11H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: LYICIVHHOKVQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide
• IUPAC Traditional name: N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide
• Synonyms: N-{2-[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]ethyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.156228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9545549
• LogD (pH = 7.4): 0.6970898
• Log P: 2.1720326
• Molar Refractivity: 92.7612 cm^3
• Polarizability: 35.164352 Å^3
• Polar Surface Area: 75.43 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: 2.0
• LOG S: -3.35
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6