[(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 714493
• Molecular Formular: C24H29FN2
• Molecular Mass: 364.4988632
• Monoisotopic Mass: 364.23147716
• SMILES: C(#C)c1ccc(CN(CC2CN(CCc3c(F)cccc3)CCC2)C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2/c1-3-20-10-12-21(13-11-20)17-26(2)18-22-7-6-15-27(19-22)16-14-23-8-4-5-9-24(23)25/h1,4-5,8-13,22H,6-7,14-19H2,2H3
• InChIKey: RBZITKHPGGMOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: [(4-ethynylphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: (4-ethynylbenzyl)({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6110631
• LogD (pH = 7.4): 2.0778143
• Log P: 4.7502775
• Molar Refractivity: 109.5273 cm^3
• Polarizability: 42.840096 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.99
• LOG S: -4.22
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8