1-({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)azetidin-3-ol

• ChemBase编号: 449958
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(CC(C1)O)Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CC(C1)O
• InChI: InChI=1S/C19H31N3O4/c1-20-5-7-21(8-6-20)13-17(24)14-26-19-9-15(3-4-18(19)25-2)10-22-11-16(23)12-22/h3-4,9,16-17,23-24H,5-8,10-14H2,1-2H3
• InChIKey: IGBHVAATDFRQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001992
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1763642
• LogD (pH = 7.4): -0.7736918
• Log P: 0.032869324
• 摩尔折射率: 101.5523 cm^3
• 极化性: 39.984333 Å^3
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.36
• LOG S: -0.55
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 8