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

• ChemBase编号: 554878
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: c1(c(CNC2CCCCC2)ccc(c1)OC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNC1CCCCC1
• InChI: InChI=1S/C22H37N3O3/c1-24-10-12-25(13-11-24)16-20(26)17-28-22-14-21(27-2)9-8-18(22)15-23-19-6-4-3-5-7-19/h8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3
• InChIKey: DFBRMAYPRGVPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(cyclohexylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(cyclohexylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{2-[(cyclohexylamino)methyl]-5-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4903557
• LogD (pH = 7.4): -0.56578046
• Log P: 2.2509518
• 摩尔折射率: 113.2783 cm^3
• 极化性: 44.88541 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.03
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8