ethyl 4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 794228
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-26-19(25)23-12-7-16(8-13-23)21-18(24)17(22-10-3-4-11-22)15-6-5-9-20-14-15/h5-6,9,14,16-17H,2-4,7-8,10-13H2,1H3,(H,21,24)
• InChIKey: XUODLAUUBWSKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.071548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3041285
• LogD (pH = 7.4): 0.20975834
• Log P: 0.43924022
• 摩尔折射率: 98.6281 cm^3
• 极化性: 38.402122 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6