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

• ChemBase编号: 709003
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-24-17(23)21-11-9-20(10-12-21)16(22)15(19-7-2-3-8-19)14-5-4-6-18-13-14/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: SHIPKCBVZQYCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8388169
• LogD (pH = 7.4): -0.21258849
• Log P: 0.1264218
• 摩尔折射率: 89.3752 cm^3
• 极化性: 34.730118 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.12
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4