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

• ChemBase编号: 605594
• 分子式: C35H39N5O2
• 平均质量: 561.71646
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylazepan-1-yl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethan-1-one
• IUPAC传统名: 1-(4-phenylazepan-1-yl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}ethanone
• 别名: 4-phenyl-1-{[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetyl}azepane

理论计算性质

JChem

• Acid pKa: 16.586002
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8983788
• LogD (pH = 7.4): 5.5165844
• Log P: 5.8416357
• 摩尔折射率: 178.7747 cm^3
• 极化性: 65.06772 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -6.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8