1-(4-ethylpiperazin-1-yl)-3-{4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 496946
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(Cc2cc(c(OCC(CN3CCN(CC3)CC)O)cc2)OC)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCN(CC1)CC)O
• InChI: InChI=1S/C23H40N4O3/c1-4-24-8-12-26(13-9-24)17-20-6-7-22(23(16-20)29-3)30-19-21(28)18-27-14-10-25(5-2)11-15-27/h6-7,16,21,28H,4-5,8-15,17-19H2,1-3H3
• InChIKey: NYWIWSCXULIQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{4-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-{4-[(4-ethyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1527057
• LogD (pH = 7.4): -0.61980295
• Log P: 1.3954647
• 摩尔折射率: 123.1061 cm^3
• 极化性: 48.255753 Å^3
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: 0.55
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7