1-(3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 716590
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CC(COc2cc(CN(CC(=C)C)CC)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN(Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O)CC(=C)C
• InChI: InChI=1S/C22H37N3O2/c1-5-23-10-12-25(13-11-23)17-21(26)18-27-22-9-7-8-20(14-22)16-24(6-2)15-19(3)4/h7-9,14,21,26H,3,5-6,10-13,15-18H2,1-2,4H3
• InChIKey: ZTPCWTKGTFUBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(3-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2169912
• LogD (pH = 7.4): 0.18817312
• Log P: 2.6806276
• 摩尔折射率: 114.0375 cm^3
• 极化性: 44.720665 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -0.61
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9