(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 669613
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(=O)CCC2CCN(C(=O)/C=C/c3cn(nc3)C)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: Cn1ncc(c1)/C=C/C(=O)N1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H30N4O2/c1-26-17-20(16-25-26)7-9-23(29)27-13-10-19(11-14-27)6-8-24(30)28-15-12-21-4-2-3-5-22(21)18-28/h2-5,7,9,16-17,19H,6,8,10-15,18H2,1H3/b9-7+
• InChIKey: OGHOWCYUZGGVJA-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• Synonyms: 2-(3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-4-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3153374
• LogD (pH = 7.4): 2.3154068
• Log P: 2.3154078
• Molar Refractivity: 130.6747 cm^3
• Polarizability: 45.058834 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -5.31
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5