1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 484475
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C21H37N3O3/c1-6-23-9-11-24(12-10-23)14-18-7-8-20(26-5)21(13-18)27-16-19(25)15-22(4)17(2)3/h7-8,13,17,19,25H,6,9-12,14-16H2,1-5H3
• InChIKey: GCIAOFIAOPSEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1688957
• LogD (pH = 7.4): -0.9556761
• Log P: 1.9649202
• 摩尔折射率: 111.4748 cm^3
• 极化性: 43.7748 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.15
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10