N-[2-(3-chlorophenyl)ethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 389052
• 分子式: C31H32ClN5O2
• 平均质量: 542.07108
• 单一同位素质量: 541.22445297
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCCc1cc(Cl)ccc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C31H32ClN5O2/c32-27-7-4-6-24(20-27)12-15-33-30(38)23-39-29-11-10-25(31-34-13-5-14-35-31)21-26(29)22-36-16-18-37(19-17-36)28-8-2-1-3-9-28/h1-11,13-14,20-21H,12,15-19,22-23H2,(H,33,38)
• InChIKey: BEFGGLAGZHSNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.391259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5464864
• LogD (pH = 7.4): 5.164694
• Log P: 5.4897475
• 摩尔折射率: 166.6638 cm^3
• 极化性: 60.259335 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.81
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10