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

• ChemBase编号: 860507
• 分子式: C19H26ClNO4
• 平均质量: 367.86704
• 单一同位素质量: 367.155036
• SMILES: C1(CN(C(=O)CCOC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C19H26ClNO4/c1-3-25-18(23)19(13-15-6-4-7-16(20)12-15)9-5-10-21(14-19)17(22)8-11-24-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
• InChIKey: DBCGEXZXIJHKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9501066
• LogD (pH = 7.4): 2.9501066
• Log P: 2.9501066
• 摩尔折射率: 97.1595 cm^3
• 极化性: 38.10091 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.28
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5