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

• ChemBase编号: 432964
• 分子式: C33H39N5O2
• 平均质量: 537.69506
• 单一同位素质量: 537.31037551
• SMILES: C1(C2CC3CC1CC(C2)C3)NC(=O)COc1c(cc(c2ncccn2)cc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)C3)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C33H39N5O2/c39-31(36-32-26-16-23-15-24(18-26)19-27(32)17-23)22-40-30-8-7-25(33-34-9-4-10-35-33)20-28(30)21-37-11-13-38(14-12-37)29-5-2-1-3-6-29/h1-10,20,23-24,26-27,32H,11-19,21-22H2,(H,36,39)
• InChIKey: PFYXRPYISXQVNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1154535
• LogD (pH = 7.4): 4.7336607
• Log P: 5.0587144
• 摩尔折射率: 167.9416 cm^3
• 极化性: 61.35983 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: 4.41
• LOG S: -6.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8