N-cyclooctyl-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 497141
• 分子式: C31H39N5O2
• 平均质量: 513.67366
• 单一同位素质量: 513.31037551
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC1CCCCCCC1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C31H39N5O2/c37-30(34-27-10-5-2-1-3-6-11-27)24-38-29-15-14-25(31-32-16-9-17-33-31)22-26(29)23-35-18-20-36(21-19-35)28-12-7-4-8-13-28/h4,7-9,12-17,22,27H,1-3,5-6,10-11,18-21,23-24H2,(H,34,37)
• InChIKey: JMCVPETYZMIEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-cyclooctyl-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-cyclooctyl-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.003879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.519138
• LogD (pH = 7.4): 5.137345
• Log P: 5.4623985
• 摩尔折射率: 162.7076 cm^3
• 极化性: 59.138702 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 4.9
• LOG S: -6.22
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8