1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 725461
• Molecular Formular: C26H36FN3O
• Molecular Mass: 425.5819432
• Monoisotopic Mass: 425.28424101
• SMILES: N1(Cc2c(F)cccc2)CC(CN(Cc2cc(C(=O)C)ccc2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H36FN3O/c1-21(31)24-11-6-8-22(16-24)17-30(15-14-28(2)3)19-23-9-7-13-29(18-23)20-25-10-4-5-12-26(25)27/h4-6,8,10-12,16,23H,7,9,13-15,17-20H2,1-3H3
• InChIKey: ZKKVCEALIMPOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenyl]ethanone
• Synonyms: 1-{3-[([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)methyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.257653
• LogD (pH = 7.4): 2.1215303
• Log P: 3.8870733
• Molar Refractivity: 128.0219 cm^3
• Polarizability: 49.26467 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.48
• LOG S: -1.79
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9