1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 496951
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C12(N(Cc3cc(OCC(CN4CCN(CC4)CC)O)ccc3)CCCC2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCCC21CC2)O
• InChI: InChI=1S/C23H37N3O2/c1-2-24-12-14-25(15-13-24)18-21(27)19-28-22-7-5-6-20(16-22)17-26-11-4-3-8-23(26)9-10-23/h5-7,16,21,27H,2-4,8-15,17-19H2,1H3
• InChIKey: AMQCANIKDRLHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{4-azaspiro[2.5]octan-4-ylmethyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-(4-azaspiro[2.5]oct-4-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.864009
• LogD (pH = 7.4): 0.67867976
• Log P: 2.5889077
• 摩尔折射率: 115.087 cm^3
• 极化性: 45.332905 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.25
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8