ethyl 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylate

• ChemBase编号: 535246
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(N1CC(C(=O)OCC)CCC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C19H25NO4/c1-4-23-19(22)15-8-7-11-20(12-15)18(21)16-9-5-6-10-17(16)24-13-14(2)3/h5-6,9-10,15H,2,4,7-8,11-13H2,1,3H3
• InChIKey: OAYKMTMMSUZTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylate
• 别名: ethyl 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8198981
• LogD (pH = 7.4): 2.8198981
• Log P: 2.8198981
• 摩尔折射率: 92.5833 cm^3
• 极化性: 35.73683 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.66
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7