ethyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 449002
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H26N2O3/c1-2-24-19(23)21-11-9-16(10-12-21)20-18(22)13-15-8-7-14-5-3-4-6-17(14)15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)
• InChIKey: XFYXQLXGIJLIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.750921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.03881
• LogD (pH = 7.4): 2.0388103
• Log P: 2.0388103
• 摩尔折射率: 92.5676 cm^3
• 极化性: 35.84569 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5