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

• ChemBase ID: 452471
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCc1nccnc1
• Canonical SMILES: CN(C(=O)CCc1nccnc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-19-6-3-4-8-21(19)11-15-27-14-5-7-20(18-27)17-26(2)23(28)10-9-22-16-24-12-13-25-22/h3-4,6,8,12-13,16,20H,5,7,9-11,14-15,17-18H2,1-2H3
• InChIKey: GHOXHYLFUBRPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1549807
• LogD (pH = 7.4): 0.23345421
• Log P: 2.1900628
• Molar Refractivity: 113.4237 cm^3
• Polarizability: 43.930496 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: 1.89
• LOG S: -3.25
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8