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

• ChemBase编号: 665286
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H40N4O3/c1-19(2)27-13-11-25(12-14-27)16-20-5-6-22(29-4)23(15-20)30-18-21(28)17-26-9-7-24(3)8-10-26/h5-6,15,19,21,28H,7-14,16-18H2,1-4H3
• InChIKey: JBQQTBYDVJLBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{5-[(4-isopropyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-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): -4.1211705
• LogD (pH = 7.4): -0.63910687
• Log P: 1.4552318
• 摩尔折射率: 122.7763 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: 0.08
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7