1-(diphenylmethyl)(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase编号: 161225
• 分子式: C17H20N2
• 平均质量: 252.3541
• 单一同位素质量: 252.16264865
• SMILES: c1(C(N2CCNCC2)c2ccccc2)ccccc1
• Canonical SMILES: N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
• InChIKey: NWVNXDKZIQLBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC传统名: 1-(diphenylmethyl)(2,2,3,3,5,5,6,6-^2H₈)piperazine
• 别名: 1-(Diphenylmethyl)piperazine-d8; 4-(Diphenylmethyl)piperazine-d8; 4-Benzhydrylpiperazine-d8; Benzhydrylpiperazine-d8; N-(Diphenylmethyl)piperazine-d8; N-Benzhydrylpiperazine-d8; NSC 35536-d8; Norcyclizine-d8; 1-Benzhydrylpiperazine-d8

登记号

• PubChem SID: 162255360
• PubChem CID: 71313681

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11444532
• LogD (pH = 7.4): 1.2402861
• Log P: 3.1629543
• 摩尔折射率: 79.6389 cm^3
• 极化性: 31.544645 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B196952

Cinnarizine (C465300) impurity.

参考文献

• Zhang, H., et al.: Biochemistry, 43, 8290 (2004)
• Pandey, A., et al.: J. Pharm. Biomed. Anal., 20, 203 (2004)
• Andrews, S., et al.: J. Med. Chem., 53, 916 (2004)