ethyl 4-(2,3-dihydro-1H-indene-1-amido)piperidine-1-carboxylate

• ChemBase编号: 841211
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c1-2-23-18(22)20-11-9-14(10-12-20)19-17(21)16-8-7-13-5-3-4-6-15(13)16/h3-6,14,16H,2,7-12H2,1H3,(H,19,21)
• InChIKey: IBMFHNAISZEVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,3-dihydro-1H-indene-1-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2,3-dihydro-1H-indene-1-amido)piperidine-1-carboxylate
• 别名: ethyl 4-[(2,3-dihydro-1H-inden-1-ylcarbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.539564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8502088
• LogD (pH = 7.4): 1.8502089
• Log P: 1.8502089
• 摩尔折射率: 87.9925 cm^3
• 极化性: 34.080273 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4