4-{2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine

• ChemBase编号: 765751
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(N2CCN(CC2)CCN2CCOCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C16H27N5O/c1-2-15-13-17-16(18-14-15)21-7-5-19(6-8-21)3-4-20-9-11-22-12-10-20/h13-14H,2-12H2,1H3
• InChIKey: JDMIHVQFWKYDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine
• 别名: 4-{2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73561025
• LogD (pH = 7.4): 0.974958
• Log P: 1.4418191
• 摩尔折射率: 89.8828 cm^3
• 极化性: 33.987003 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5