1-(4-ethylpiperazin-1-yl)-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 864315
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CCC2(OCC2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC2(CC1)CCO2)O
• InChI: InChI=1S/C23H37N3O3/c1-2-24-11-13-26(14-12-24)18-21(27)19-28-22-5-3-4-20(16-22)17-25-9-6-23(7-10-25)8-15-29-23/h3-5,16,21,27H,2,6-15,17-19H2,1H3
• InChIKey: WVVFJVRGIBQPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-[3-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.593024
• LogD (pH = 7.4): -1.0962452
• Log P: 1.122598
• 摩尔折射率: 117.1057 cm^3
• 极化性: 46.014027 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.66
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8