1-(1,4-dioxane-2-carbonyl)-4-(diphenylmethyl)piperazine

• ChemBase编号: 413005
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1OCCOC1
• Canonical SMILES: O=C(C1OCCOC1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-22(20-17-26-15-16-27-20)24-13-11-23(12-14-24)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21H,11-17H2
• InChIKey: HLDMNJJXKXXCSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.084764
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1004286
• LogD (pH = 7.4): 2.4518354
• Log P: 2.592231
• 摩尔折射率: 104.478 cm^3
• 极化性: 40.99349 Å^3
• 极化表面积: 42.01 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: 2.37
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4