1-(4-phenylazepan-1-yl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one

• ChemBase ID: 605594
• Molecular Formular: C35H39N5O2
• Molecular Mass: 561.71646
• Monoisotopic Mass: 561.31037551
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)N1CCC(c2ccccc2)CCC1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C35H39N5O2/c41-34(40-19-7-11-29(16-20-40)28-9-3-1-4-10-28)27-42-33-15-14-30(35-36-17-8-18-37-35)25-31(33)26-38-21-23-39(24-22-38)32-12-5-2-6-13-32/h1-6,8-10,12-15,17-18,25,29H,7,11,16,19-24,26-27H2
• InChIKey: BKOSAMUFHAUEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylazepan-1-yl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one
• IUPAC Traditional name: 1-(4-phenylazepan-1-yl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethanone
• Synonyms: 4-phenyl-1-{[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586002
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8983788
• LogD (pH = 7.4): 5.5165844
• Log P: 5.8416357
• Molar Refractivity: 178.7747 cm^3
• Polarizability: 65.06772 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.07
• LOG S: -6.47
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8