N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 702707
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCc1nccnc1
• Canonical SMILES: CN(C(=O)CCc1nccnc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)7-6-20-16-24-11-12-25-20)17-18-8-13-27(14-9-18)15-10-19-4-2-3-5-21(19)23/h2-5,11-12,16,18H,6-10,13-15,17H2,1H3
• InChIKey: QSRKYTUIGWKIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1348135
• LogD (pH = 7.4): 0.6078913
• Log P: 1.7777865
• Molar Refractivity: 108.6977 cm^3
• Polarizability: 41.80977 Å^3
• Polar Surface Area: 49.33 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: 1.59
• LOG S: -3.13
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8