(2E)-3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 450493
• Molecular Formular: C27H28FN3O3
• Molecular Mass: 461.5279232
• Monoisotopic Mass: 461.21146999
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C27H28FN3O3/c1-18-29-16-23(20-8-10-22(28)11-9-20)27(30-18)21-5-4-14-31(17-21)26(32)13-7-19-6-12-24(33-2)25(15-19)34-3/h6-13,15-16,21H,4-5,14,17H2,1-3H3/b13-7+
• InChIKey: SXKARCHWTLCLLB-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 4-{1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4870577
• LogD (pH = 7.4): 4.487186
• Log P: 4.4871874
• Molar Refractivity: 130.4769 cm^3
• Polarizability: 50.571285 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -6.65
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4