4-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 566379
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nc(ncc1C)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-14-22-17(2)23-20(16)24-8-5-19(6-9-24)26-7-3-4-18(15-26)21(27)25-10-12-28-13-11-25/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: KWQFOPKILMKQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(2,5-dimethylpyrimidin-4-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.613262
• LogD (pH = 7.4): -0.6366124
• Log P: 1.5080825
• 摩尔折射率: 111.4991 cm^3
• 极化性: 42.078506 Å^3
• 极化表面积: 61.8 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: 1.35
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3