dimethyl[2-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 429677
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2ccncc2)CCN(Cc2c(OCCN(C)C)cccc2)CC1
• Canonical SMILES: CN(CCOc1ccccc1CN1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C20H28N4O/c1-22(2)15-16-25-20-6-4-3-5-18(20)17-23-11-13-24(14-12-23)19-7-9-21-10-8-19/h3-10H,11-17H2,1-2H3
• InChIKey: AODDRURDARLGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-{2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenoxy}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4533014
• LogD (pH = 7.4): -0.12451188
• Log P: 2.296183
• 摩尔折射率: 103.4747 cm^3
• 极化性: 39.74871 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.46
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7