1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 770938
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CC1OCCNC1
• InChI: InChI=1S/C17H26N4O2/c1-13-9-15(10-14(2)19-13)20-4-6-21(7-5-20)17(22)11-16-12-18-3-8-23-16/h9-10,16,18H,3-8,11-12H2,1-2H3
• InChIKey: WFGQOVUDQVNEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(morpholin-2-yl)ethanone
• 别名: 2-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.890999
• LogD (pH = 7.4): -2.9028394
• Log P: -0.2128986
• 摩尔折射率: 89.4124 cm^3
• 极化性: 34.487347 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3