(2E)-N-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide

• ChemBase ID: 825635
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c1)C
• Canonical SMILES: CCN(C(=O)/C=C/c1cnn(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N4O/c1-4-28(24(29)10-9-22-17-25-26(3)18-22)19-21-11-14-27(15-12-21)16-13-23-8-6-5-7-20(23)2/h5-10,17-18,21H,4,11-16,19H2,1-3H3/b10-9+
• InChIKey: KOKURLBQEOTLRN-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
• Synonyms: (2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25538296
• LogD (pH = 7.4): 1.6943593
• Log P: 3.5751264
• Molar Refractivity: 133.0054 cm^3
• Polarizability: 45.973637 Å^3
• Polar Surface Area: 41.37 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: 3.4
• LOG S: -4.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7