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

• ChemBase编号: 356722
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(Cc2c(cc(cc2)OC)OCC(CN2CCN(CC2)C)O)C(CCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCCC1(C)C
• InChI: InChI=1S/C22H37N3O3/c1-22(2)8-5-9-25(22)15-18-6-7-20(27-4)14-21(18)28-17-19(26)16-24-12-10-23(3)11-13-24/h6-7,14,19,26H,5,8-13,15-17H2,1-4H3
• InChIKey: JPCYGAMKHRYOSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.736966
• LogD (pH = 7.4): -0.29249024
• Log P: 1.9376783
• 摩尔折射率: 114.1568 cm^3
• 极化性: 44.88538 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.72
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8