({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 513628
• Molecular Formular: C25H31FN4
• Molecular Mass: 406.5388432
• Monoisotopic Mass: 406.25327523
• SMILES: n1(c(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)ccc1)c1cnccc1
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-28(20-25-5-3-14-30(25)24-4-2-13-27-18-24)19-22-11-16-29(17-12-22)15-10-21-6-8-23(26)9-7-21/h2-9,13-14,18,22H,10-12,15-17,19-20H2,1H3
• InChIKey: ZNNSTFZYCBMIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4044676
• LogD (pH = 7.4): 0.69963217
• Log P: 4.221733
• Molar Refractivity: 131.9268 cm^3
• Polarizability: 47.34405 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -3.71
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8