4-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 373905
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-23-9-11-25(12-10-23)20-4-3-18(17-22-20)21(27)26-7-5-19(6-8-26)24-13-15-28-16-14-24/h3-4,17,19H,2,5-16H2,1H3
• InChIKey: ZJZMNSMUIFJDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2913692
• LogD (pH = 7.4): 0.0058427537
• Log P: 0.7683004
• 摩尔折射率: 112.8393 cm^3
• 极化性: 42.587715 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.52
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4