N-(3-fluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine

• ChemBase ID: 693675
• Molecular Formular: C16H23FN2
• Molecular Mass: 262.3656232
• Monoisotopic Mass: 262.18452697
• SMILES: N1(C/C(=C/C)/C)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)Nc1cccc(c1)F)\C
• InChI: InChI=1S/C16H23FN2/c1-3-13(2)11-19-9-5-8-16(12-19)18-15-7-4-6-14(17)10-15/h3-4,6-7,10,16,18H,5,8-9,11-12H2,1-2H3/b13-3+
• InChIKey: FKNYLVWADQTXRH-QLKAYGNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• Synonyms: N-(3-fluorophenyl)-1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36738032
• LogD (pH = 7.4): 2.053572
• Log P: 3.434181
• Molar Refractivity: 80.8167 cm^3
• Polarizability: 30.093515 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.59
• LOG S: -3.66
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4