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

• ChemBase编号: 571549
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2CCC(C(N3CCOCC3)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O/c1-3-15-12-18-17(19-13-15)21-6-4-16(5-7-21)14(2)20-8-10-22-11-9-20/h12-14,16H,3-11H2,1-2H3
• InChIKey: KAOQHRAGDCEHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24092573
• LogD (pH = 7.4): 1.5316207
• Log P: 2.4800367
• 摩尔折射率: 90.5015 cm^3
• 极化性: 34.300896 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.66
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4