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

• ChemBase编号: 818849
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(CC1CCC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(CC1CCC1)C
• InChI: InChI=1S/C22H37N3O3/c1-23-9-11-25(12-10-23)16-20(26)17-28-22-13-21(27-3)8-7-19(22)15-24(2)14-18-5-4-6-18/h7-8,13,18,20,26H,4-6,9-12,14-17H2,1-3H3
• InChIKey: HEMZRMJWKPABDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[(cyclobutylmethyl)(methyl)amino]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): -3.6105304
• LogD (pH = 7.4): -0.16365254
• Log P: 2.0598752
• 摩尔折射率: 114.1018 cm^3
• 极化性: 44.885384 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: 2.18
• LOG S: -2.91
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10