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

• ChemBase编号: 439204
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOC)OC)O)CCN(CC1)CC
• Canonical SMILES: COCCNCc1ccc(c(c1)OC)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C20H35N3O4/c1-4-22-8-10-23(11-9-22)15-18(24)16-27-19-6-5-17(13-20(19)26-3)14-21-7-12-25-2/h5-6,13,18,21,24H,4,7-12,14-16H2,1-3H3
• InChIKey: ZAKHFJVBWYYOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078745
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.9624395
• LogD (pH = 7.4): -1.6638712
• Log P: 0.7615137
• 摩尔折射率: 108.0562 cm^3
• 极化性: 42.62278 Å^3
• 极化表面积: 66.43 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: 2
• Log P: 0.1
• LOG S: -0.18
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9