N-(3,4-difluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine

• ChemBase ID: 658450
• Molecular Formular: C16H22F2N2
• Molecular Mass: 280.3560864
• Monoisotopic Mass: 280.17510515
• SMILES: N1(C/C(=C/C)/C)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)Nc1ccc(c(c1)F)F)\C
• InChI: InChI=1S/C16H22F2N2/c1-3-12(2)10-20-8-4-5-14(11-20)19-13-6-7-15(17)16(18)9-13/h3,6-7,9,14,19H,4-5,8,10-11H2,1-2H3/b12-3+
• InChIKey: RUTJARMMUFWHMM-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60787946
• LogD (pH = 7.4): 2.3342903
• Log P: 3.576883
• Molar Refractivity: 81.0331 cm^3
• Polarizability: 29.748352 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: 4.77
• LOG S: -3.98
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4