1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 454421
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CC2OCCC2)CCN(CC1)CCOc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H30N2O3/c1-2-22-17-5-3-6-18(15-17)24-14-12-20-8-10-21(11-9-20)16-19-7-4-13-23-19/h3,5-6,15,19H,2,4,7-14,16H2,1H3
• InChIKey: DBNNSPJQRWPGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-[2-(3-ethoxyphenoxy)ethyl]-4-(tetrahydrofuran-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2819876
• LogD (pH = 7.4): 1.4913542
• Log P: 2.2990644
• 摩尔折射率: 96.0569 cm^3
• 极化性: 37.90872 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 2.31
• LOG S: -2.6
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8