4-[2-(2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 446602
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CCN(Cc2c(OCCN3CCOCC3)cccc2)CC1)C1CCNC1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C21H34N4O2/c1-2-4-21(27-16-13-23-11-14-26-15-12-23)19(3-1)18-24-7-9-25(10-8-24)20-5-6-22-17-20/h1-4,20,22H,5-18H2
• InChIKey: XYTWHXBMSFEXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-(2-{2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2977414
• LogD (pH = 7.4): -2.4103777
• Log P: 0.9880334
• 摩尔折射率: 109.4986 cm^3
• 极化性: 43.243576 Å^3
• 极化表面积: 40.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -0.68
• 极化表面积: 40.21 Å^2
• 可自由旋转的化学键: 7