1-(2-methoxy-5-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 544078
• 分子式: C22H39N3O4
• 平均质量: 409.56276
• 单一同位素质量: 409.29405674
• SMILES: N1(CC(COc2c(ccc(CN(C(C)C)CCOC)c2)OC)O)CCN(CC1)C
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H39N3O4/c1-18(2)25(12-13-27-4)15-19-6-7-21(28-5)22(14-19)29-17-20(26)16-24-10-8-23(3)9-11-24/h6-7,14,18,20,26H,8-13,15-17H2,1-5H3
• InChIKey: MXQJULDEZIMTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1081347
• LogD (pH = 7.4): -0.6728924
• Log P: 1.5611367
• 摩尔折射率: 117.7697 cm^3
• 极化性: 46.30533 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: 0.13
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9