1-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)azetidin-3-ol

• ChemBase编号: 366842
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(CC(C1)O)Cc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CC(C1)O)O
• InChI: InChI=1S/C20H33N3O4/c1-3-21-6-8-22(9-7-21)14-18(25)15-27-19-5-4-16(10-20(19)26-2)11-23-12-17(24)13-23/h4-5,10,17-18,24-25H,3,6-9,11-15H2,1-2H3
• InChIKey: KAZWTZLEFCHGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)azetidin-3-ol
• 别名: 1-{4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxybenzyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9890094
• LogD (pH = 7.4): -0.5837154
• Log P: 0.3896773
• 摩尔折射率: 106.3009 cm^3
• 极化性: 41.82393 Å^3
• 极化表面积: 68.64 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: 2
• Log P: 0.17
• LOG S: -1.1
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 9