1-[5-methoxy-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 456677
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(ccc(c1)OC)CNCCc1ncccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1ccccn1
• InChI: InChI=1S/C23H34N4O3/c1-26-11-13-27(14-12-26)17-21(28)18-30-23-15-22(29-2)7-6-19(23)16-24-10-8-20-5-3-4-9-25-20/h3-7,9,15,21,24,28H,8,10-14,16-18H2,1-2H3
• InChIKey: CACTYZMDZSAGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.32956
• LogD (pH = 7.4): -1.0398656
• Log P: 1.2769666
• 摩尔折射率: 118.897 cm^3
• 极化性: 46.866405 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.23
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10