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

• ChemBase编号: 469846
• 分子式: C30H37N5O2
• 平均质量: 499.64708
• 单一同位素质量: 499.29472545
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)N(C1CCCCC1)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1)C1CCCCC1
• InChI: InChI=1S/C30H37N5O2/c1-33(26-9-4-2-5-10-26)29(36)23-37-28-14-13-24(30-31-15-8-16-32-30)21-25(28)22-34-17-19-35(20-18-34)27-11-6-3-7-12-27/h3,6-8,11-16,21,26H,2,4-5,9-10,17-20,22-23H2,1H3
• InChIKey: QDZOSKJNQNBEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58625
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9142504
• LogD (pH = 7.4): 4.532456
• Log P: 4.857507
• 摩尔折射率: 158.4023 cm^3
• 极化性: 57.294216 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8