methyl 4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 501369
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-24-17(23)21-7-5-20(6-8-21)16(22)15(14-3-2-4-18-13-14)19-9-11-25-12-10-19/h2-4,13,15H,5-12H2,1H3
• InChIKey: LLTMMQLZCHPCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazine-1-carboxylate
• 别名: methyl 4-[4-morpholinyl(3-pyridinyl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6734241
• LogD (pH = 7.4): -0.500577
• Log P: -0.49787614
• 摩尔折射率: 90.9087 cm^3
• 极化性: 35.453358 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.97
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 4