(2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide

• ChemBase ID: 490276
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)/C=C/c2cn(nc2)C)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C22H28N4O/c1-24-15-17(14-23-24)9-10-22(27)25(2)20-8-5-11-26(16-20)21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,9-10,14-15,20-21H,5,8,11-13,16H2,1-2H3/b10-9+
• InChIKey: RINSZLAFUDLULG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
• Synonyms: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.71
• LOG S: -4.41
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 121.1566 cm^3
• Polarizability: 41.549164 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40326378
• LogD (pH = 7.4): 1.1868125
• Log P: 2.801355