ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate

• ChemBase编号: 761431
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: C1(CN(C(=O)C(C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClNO3/c1-4-24-18(23)19(12-15-7-5-8-16(20)11-15)9-6-10-21(13-19)17(22)14(2)3/h5,7-8,11,14H,4,6,9-10,12-13H2,1-3H3
• InChIKey: BDTAXHCITZVMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-isobutyryl-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1307373
• LogD (pH = 7.4): 4.130738
• Log P: 4.130738
• 摩尔折射率: 95.2081 cm^3
• 极化性: 37.38578 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.34
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3