N'-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)ethanediamide

• ChemBase ID: 794041
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: C(=O)(C(=O)N)NCC1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCC(C1)CNC(=O)C(=O)N
• InChI: InChI=1S/C17H22FN3O2/c18-15-7-5-13(6-8-15)3-1-9-21-10-2-4-14(12-21)11-20-17(23)16(19)22/h1,3,5-8,14H,2,4,9-12H2,(H2,19,22)(H,20,23)/b3-1+
• InChIKey: JCRRNAPLWAMWJV-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)ethanediamide
• IUPAC Traditional name: N'-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)ethanediamide
• Synonyms: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4197928
• LogD (pH = 7.4): 0.3474789
• Log P: 1.3520936
• Molar Refractivity: 88.2976 cm^3
• Polarizability: 33.304115 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: 1.36
• LOG S: -2.69
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6