1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase ID: 445624
• Molecular Formular: C19H28ClF2N3
• Molecular Mass: 371.8955264
• Monoisotopic Mass: 371.19398203
• SMILES: c1(c(c(ccc1F)F)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(F)ccc(c1Cl)F)C
• InChI: InChI=1S/C19H28ClF2N3/c1-14(25-11-9-23(2)10-12-25)15-5-7-24(8-6-15)13-16-17(21)3-4-18(22)19(16)20/h3-4,14-15H,5-13H2,1-2H3
• InChIKey: ABYJWIOZRIETOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• Synonyms: 1-{1-[1-(2-chloro-3,6-difluorobenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97272044
• LogD (pH = 7.4): 1.3269231
• Log P: 3.5551927
• Molar Refractivity: 100.5763 cm^3
• Polarizability: 38.617134 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.01
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4