1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 708330
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: N1(Cc2c(cc(cc2)OC)OCC(CN2CCN(CC2)C)O)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC)CC=C
• InChI: InChI=1S/C26H41N3O3/c1-5-10-26(11-6-2)12-7-13-29(26)19-22-8-9-24(31-4)18-25(22)32-21-23(30)20-28-16-14-27(3)15-17-28/h5-6,8-9,18,23,30H,1-2,7,10-17,19-21H2,3-4H3
• InChIKey: ATQGSXGHCZXSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{2-[(2,2-diallyl-1-pyrrolidinyl)methyl]-5-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7108753
• LogD (pH = 7.4): 0.3160944
• Log P: 3.2638845
• 摩尔折射率: 132.495 cm^3
• 极化性: 51.78243 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -0.75
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11