1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 718311
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1ccccc1)O
• InChI: InChI=1S/C25H37N3O3/c1-3-27-13-15-28(16-14-27)19-23(29)20-31-24-10-9-22(17-25(24)30-2)18-26-12-11-21-7-5-4-6-8-21/h4-10,17,23,26,29H,3,11-16,18-20H2,1-2H3
• InChIKey: YSZIXWPMLLUXJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0951273
• LogD (pH = 7.4): -0.33446
• Log P: 2.8216236
• 摩尔折射率: 126.3803 cm^3
• 极化性: 49.620514 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 2.17
• LOG S: -2.13
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10