N-ethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 514165
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(c(c1)OC)F)Cc1ccncc1
• InChI: InChI=1S/C21H28FN3O/c1-3-25(15-17-8-10-23-11-9-17)19-5-4-12-24(16-19)14-18-6-7-20(22)21(13-18)26-2/h6-11,13,19H,3-5,12,14-16H2,1-2H3
• InChIKey: QXTAXDQYICKEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-(4-fluoro-3-methoxybenzyl)-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.111228235
• LogD (pH = 7.4): 1.4469254
• Log P: 3.247491
• Molar Refractivity: 103.7149 cm^3
• Polarizability: 40.082394 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -1.73
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5