4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 416183
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(Cc3c(OCCN4CCOCC4)cccc3)CC2)ncccn1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H29N5O2/c1-2-5-20(28-17-14-24-12-15-27-16-13-24)19(4-1)18-25-8-10-26(11-9-25)21-22-6-3-7-23-21/h1-7H,8-18H2
• InChIKey: CERCVHZKLWZFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-(2-{2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5155636
• LogD (pH = 7.4): 1.8552984
• Log P: 2.0506308
• 摩尔折射率: 111.3164 cm^3
• 极化性: 42.490383 Å^3
• 极化表面积: 53.96 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.5
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7