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

• ChemBase ID: 847358
• Molecular Formular: C27H23FN4OS
• Molecular Mass: 470.5611232
• Monoisotopic Mass: 470.1576606
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)/C=C/c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C27H23FN4OS/c28-24-10-2-1-9-22(24)23-17-30-27(19-6-3-13-29-16-19)31-26(23)20-7-4-14-32(18-20)25(33)12-11-21-8-5-15-34-21/h1-3,5-6,8-13,15-17,20H,4,7,14,18H2/b12-11+
• InChIKey: IPMGHVBTDRGWOA-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3914037
• LogD (pH = 7.4): 5.3999157
• Log P: 5.400026
• Molar Refractivity: 143.0702 cm^3
• Polarizability: 51.81711 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: 4.08
• LOG S: -6.66
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5