(2E)-3-(2-chlorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 330395
• Molecular Formular: C26H25ClN4O
• Molecular Mass: 444.9559
• Monoisotopic Mass: 444.17168912
• SMILES: n1c(ncc(c1C1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)/C=C/c1ccccc1Cl)c1cccnc1
• InChI: InChI=1S/C26H25ClN4O/c1-2-6-21-18-29-26(22-8-5-14-28-17-22)30-25(21)20-12-15-31(16-13-20)24(32)11-10-19-7-3-4-9-23(19)27/h2-11,14,17-18,20H,12-13,15-16H2,1H3/b6-2+,11-10+
• InChIKey: ZTJHMMMEEKNHDX-XZIZKXPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)prop-2-en-1-one
• Synonyms: 4-{1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3016987
• LogD (pH = 7.4): 5.310386
• Log P: 5.3104987
• Molar Refractivity: 141.1463 cm^3
• Polarizability: 49.790314 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -7.31
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5