3-(azocan-1-yl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 831686
• 分子式: C18H35N3O3
• 平均质量: 341.4888
• 单一同位素质量: 341.267842
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C18H35N3O3/c22-15-17-24-16-14-20-10-12-21(13-11-20)18(23)6-9-19-7-4-2-1-3-5-8-19/h22H,1-17H2
• InChIKey: MWMWODOVXYEZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}propan-1-one
• 别名: 2-{2-[4-(3-azocan-1-ylpropanoyl)piperazin-1-yl]ethoxy}ethanol

理论计算性质

JChem

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.121231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3274
• LogD (pH = 7.4): -2.2538128
• Log P: 0.39512056
• 摩尔折射率: 97.1176 cm^3
• 极化性: 38.00163 Å^3

Provided by Chembridge

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.71