(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 741332
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C23H23N3O2/c1-25-15-17(14-24-25)11-12-22(27)26-13-5-8-19(16-26)23(28)21-10-4-7-18-6-2-3-9-20(18)21/h2-4,6-7,9-12,14-15,19H,5,8,13,16H2,1H3/b12-11+
• InChIKey: WZCIVAQKZCNQBN-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-methylpyrazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: {1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1770198
• LogD (pH = 7.4): 3.177089
• Log P: 3.1770897
• Molar Refractivity: 122.0741 cm^3
• Polarizability: 42.95697 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.95
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4