5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-phenylpyrimidine

• ChemBase编号: 687324
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(ncc(CN2CCN(CC2)CCOc2ccccc2)cn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-7-21(8-4-1)23-24-17-20(18-25-23)19-27-13-11-26(12-14-27)15-16-28-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19H2
• InChIKey: NNZIKTPIVQMJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-phenylpyrimidine
• IUPAC传统名: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-phenylpyrimidine
• 别名: 5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5519246
• LogD (pH = 7.4): 3.268161
• Log P: 3.7560284
• 摩尔折射率: 123.2784 cm^3
• 极化性: 44.349606 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.35
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7