ethyl 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylate

• ChemBase编号: 495332
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C19H25NO4/c1-4-23-19(22)17-7-5-6-12-20(17)18(21)15-8-10-16(11-9-15)24-13-14(2)3/h8-11,17H,2,4-7,12-13H2,1,3H3
• InChIKey: OLKVEPAEVJBIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylate
• 别名: ethyl 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1311858
• LogD (pH = 7.4): 3.1311858
• Log P: 3.1311858
• 摩尔折射率: 92.3273 cm^3
• 极化性: 35.734035 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: 3.95
• LOG S: -4.99
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7