1-(1,4-dioxane-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 655503
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)C1OCCOC1
• Canonical SMILES: O=C(C1OCCOC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O3/c19-15(14-12-20-8-9-21-14)18-6-4-17(5-7-18)11-13-2-1-3-16-10-13/h1-3,10,14H,4-9,11-12H2
• InChIKey: FAAAALLZLBTXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxane-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(1,4-dioxane-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(1,4-dioxan-2-ylcarbonyl)-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.08477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2220229
• LogD (pH = 7.4): -0.43875146
• Log P: -0.40968165
• 摩尔折射率: 78.0383 cm^3
• 极化性: 30.525673 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -0.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3