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

• ChemBase ID: 388799
• Molecular Formular: C27H24N4OS
• Molecular Mass: 452.57066
• Monoisotopic Mass: 452.16708241
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)/C=C/c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)/C=C/c1cccs1
• InChI: InChI=1S/C27H24N4OS/c32-25(11-10-23-9-5-17-33-23)31-16-4-8-22(19-31)26-24(20-6-2-1-3-7-20)18-29-27(30-26)21-12-14-28-15-13-21/h1-3,5-7,9-15,17-18,22H,4,8,16,19H2/b11-10+
• InChIKey: AKTPHZYNWRSWTF-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 5-phenyl-2-(4-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): 5.2504377
• LogD (pH = 7.4): 5.2530217
• Log P: 5.253055
• Molar Refractivity: 142.8538 cm^3
• Polarizability: 52.198914 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: 3.94
• LOG S: -6.54
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5