(2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 842026
• Molecular Formular: C32H38N4O4
• Molecular Mass: 542.66852
• Monoisotopic Mass: 542.28930572
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(CC2)Oc2cccc(c2)CN2CCN(CC2)c2ccccn2)ccc1OC
• InChI: InChI=1S/C32H38N4O4/c1-38-29-11-9-25(23-30(29)39-2)10-12-32(37)36-16-13-27(14-17-36)40-28-7-5-6-26(22-28)24-34-18-20-35(21-19-34)31-8-3-4-15-33-31/h3-12,15,22-23,27H,13-14,16-21,24H2,1-2H3/b12-10+
• InChIKey: NNOOTLCIKNZPBI-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 1-[3-({1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.094462
• LogD (pH = 7.4): 3.856591
• Log P: 4.169786
• Molar Refractivity: 158.834 cm^3
• Polarizability: 60.517334 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -5.87
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 7